AB78681
53487-52-8 | P-Toluenesulfonic acid 1-butyn-3-yl ester
Manufacturer: A2B Chem
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CatalogNumber
AB78681
ChemicalName
P-Toluenesulfonic acid 1-butyn-3-yl ester
CasNumber
53487-52-8
MolecularFormula
C11H12O3S
MolecularWeight
224.2762
MdlNumber
MFCD00060095
Smiles
CC(OS(=O)(=O)c1ccc(cc1)C)C#C
Complexity
336
Covalently-bondedUnitCount
1
HeavyAtomCount
15
HydrogenBondAcceptorCount
3
RotatableBondCount
3
UndefinedAtomStereocenterCount
1
Xlogp3
2.1
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CatalogNumber: AB78681
ChemicalName: P-Toluenesulfonic acid 1-butyn-3-yl ester
CasNumber: 53487-52-8
MolecularFormula: C11H12O3S
MolecularWeight: 224.2762
MdlNumber: MFCD00060095
Smiles: CC(OS(=O)(=O)c1ccc(cc1)C)C#C
Complexity: 336
Covalently-bondedUnitCount: 1
HeavyAtomCount: 15
HydrogenBondAcceptorCount: 3
RotatableBondCount: 3
UndefinedAtomStereocenterCount: 1
Xlogp3: 2.1
CatalogNumber:
AB78681
ChemicalName:
P-Toluenesulfonic acid 1-butyn-3-yl ester
CasNumber:
53487-52-8
MolecularFormula:
C11H12O3S
MolecularWeight:
224.2762
MdlNumber:
MFCD00060095
Smiles:
CC(OS(=O)(=O)c1ccc(cc1)C)C#C
Complexity:
336
Covalently-bondedUnitCount:
1
HeavyAtomCount:
15
HydrogenBondAcceptorCount:
3
RotatableBondCount:
3
UndefinedAtomStereocenterCount:
1
Xlogp3:
2.1
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: Cc1ccc(cc1)S(=O)(=O)Oc1cccc(c1)[N+](=O)[O-]
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
Cc1ccc(cc1)S(=O)(=O)Oc1cccc(c1)[N+](=O)[O-]
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__
CatalogNumber: AB78683
ChemicalName: P-Toluenesulfonic acid n-butyl ester
CasNumber: 778-28-9
MolecularFormula: C11H16O3S
MolecularWeight: 228.3079
MdlNumber: MFCD00027203
Smiles: CCCCOS(=O)(=O)c1ccc(cc1)C
Complexity: 258
Covalently-bondedUnitCount: 1
HeavyAtomCount: 15
HydrogenBondAcceptorCount: 3
RotatableBondCount: 5
UndefinedAtomStereocenterCount: __
Xlogp3: 2.7
CatalogNumber:
AB78683
ChemicalName:
P-Toluenesulfonic acid n-butyl ester
CasNumber:
778-28-9
MolecularFormula:
C11H16O3S
MolecularWeight:
228.3079
MdlNumber:
MFCD00027203
Smiles:
CCCCOS(=O)(=O)c1ccc(cc1)C
Complexity:
258
Covalently-bondedUnitCount:
1
HeavyAtomCount:
15
HydrogenBondAcceptorCount:
3
RotatableBondCount:
5
UndefinedAtomStereocenterCount:
__
Xlogp3:
2.7
CatalogNumber: AB78684
ChemicalName: P-Toluenesulfonic acid n-hexyl ester
CasNumber: 3839-35-8
MolecularFormula: C13H20O3S
MolecularWeight: 256.3611
MdlNumber: MFCD00059439
Smiles: CCCCCCOS(=O)(=O)c1ccc(cc1)C
Complexity: 284
Covalently-bondedUnitCount: 1
HeavyAtomCount: 17
HydrogenBondAcceptorCount: 3
RotatableBondCount: 7
UndefinedAtomStereocenterCount: __
Xlogp3: 3.8
CatalogNumber:
AB78684
ChemicalName:
P-Toluenesulfonic acid n-hexyl ester
CasNumber:
3839-35-8
MolecularFormula:
C13H20O3S
MolecularWeight:
256.3611
MdlNumber:
MFCD00059439
Smiles:
CCCCCCOS(=O)(=O)c1ccc(cc1)C
Complexity:
284
Covalently-bondedUnitCount:
1
HeavyAtomCount:
17
HydrogenBondAcceptorCount:
3
RotatableBondCount:
7
UndefinedAtomStereocenterCount:
__
Xlogp3:
3.8