2-[benzenesulfonyl(phenyl)methyl]octan-1-ol

C21H28O3S — CID 134958906

IUPAC2-[benzenesulfonyl(phenyl)methyl]octan-1-ol
SMILESCCCCCCC(CO)C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28O3S/c1-2-3-4-7-14-19(17-22)21(18-12-8-5-9-13-18)25(23,24)20-15-10-6-11-16-20/h5-6,8-13,15-16,19,21-22H,2-4,7,14,17H2,1H3
InChIKeyCSSYWIOWQBICDK-UHFFFAOYSA-N
MW360.52 g/mol
LogP4.78
Rot. Bonds10

About 2-[benzenesulfonyl(phenyl)methyl]octan-1-ol

2-[benzenesulfonyl(phenyl)methyl]octan-1-ol (PubChem CID 134958906) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is 2-[benzenesulfonyl(phenyl)methyl]octan-1-ol.

Molecular Properties

Compound Name2-[benzenesulfonyl(phenyl)methyl]octan-1-ol
PubChem CID134958906
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name2-[benzenesulfonyl(phenyl)methyl]octan-1-ol
SMILESCCCCCCC(CO)C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28O3S/c1-2-3-4-7-14-19(17-22)21(18-12-8-5-9-13-18)25(23,24)20-15-10-6-11-16-20/h5-6,8-13,15-16,19,21-22H,2-4,7,14,17H2,1H3
InChIKeyCSSYWIOWQBICDK-UHFFFAOYSA-N
XLogP4.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(phenyl)methyl]octan-1-ol?
The IUPAC name of 2-[benzenesulfonyl(phenyl)methyl]octan-1-ol (CID 134958906) is 2-[benzenesulfonyl(phenyl)methyl]octan-1-ol.
What is the SMILES notation for 2-[benzenesulfonyl(phenyl)methyl]octan-1-ol?
The canonical SMILES for 2-[benzenesulfonyl(phenyl)methyl]octan-1-ol is CCCCCCC(CO)C(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(phenyl)methyl]octan-1-ol?
The InChIKey is CSSYWIOWQBICDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3S/c1-2-3-4-7-14-19(17-22)21(18-12-8-5-9-13-18)25(23,24)20-15-10-6-11-16-20/h5-6,8-13,15-16,19,21-22H,2-4,7,14,17H2,1H3.
What are the key properties of 2-[benzenesulfonyl(phenyl)methyl]octan-1-ol?
2-[benzenesulfonyl(phenyl)methyl]octan-1-ol has a molecular weight of 360.52 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(phenyl)methyl]octan-1-ol is sourced from PubChem (CID 134958906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).