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

C17H20O3S — CID 134958905

IUPAC2-[benzenesulfonyl(phenyl)methyl]butan-1-ol
SMILESCCC(CO)C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O3S/c1-2-14(13-18)17(15-9-5-3-6-10-15)21(19,20)16-11-7-4-8-12-16/h3-12,14,17-18H,2,13H2,1H3
InChIKeyBOGRJPPJICVTHX-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.22
Rot. Bonds6

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

2-[benzenesulfonyl(phenyl)methyl]butan-1-ol (PubChem CID 134958905) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[benzenesulfonyl(phenyl)methyl]butan-1-ol.

Molecular Properties

Compound Name2-[benzenesulfonyl(phenyl)methyl]butan-1-ol
PubChem CID134958905
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name2-[benzenesulfonyl(phenyl)methyl]butan-1-ol
SMILESCCC(CO)C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O3S/c1-2-14(13-18)17(15-9-5-3-6-10-15)21(19,20)16-11-7-4-8-12-16/h3-12,14,17-18H,2,13H2,1H3
InChIKeyBOGRJPPJICVTHX-UHFFFAOYSA-N
XLogP3.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(phenyl)methyl]butan-1-ol?
The IUPAC name of 2-[benzenesulfonyl(phenyl)methyl]butan-1-ol (CID 134958905) is 2-[benzenesulfonyl(phenyl)methyl]butan-1-ol.
What is the SMILES notation for 2-[benzenesulfonyl(phenyl)methyl]butan-1-ol?
The canonical SMILES for 2-[benzenesulfonyl(phenyl)methyl]butan-1-ol is CCC(CO)C(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(phenyl)methyl]butan-1-ol?
The InChIKey is BOGRJPPJICVTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-2-14(13-18)17(15-9-5-3-6-10-15)21(19,20)16-11-7-4-8-12-16/h3-12,14,17-18H,2,13H2,1H3.
What are the key properties of 2-[benzenesulfonyl(phenyl)methyl]butan-1-ol?
2-[benzenesulfonyl(phenyl)methyl]butan-1-ol has a molecular weight of 304.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(phenyl)methyl]butan-1-ol is sourced from PubChem (CID 134958905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).