1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol

C17H20O3S — CID 3571091

IUPAC1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol
SMILESCc1ccc(C(C)(O)CS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C17H20O3S/c1-14-8-10-16(11-9-14)17(2,18)13-21(19,20)12-15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3
InChIKeyLHDZFZJIKGOEJH-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.82
Rot. Bonds5

About 1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol

1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol (PubChem CID 3571091) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol.

Molecular Properties

Compound Name1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol
PubChem CID3571091
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol
SMILESCc1ccc(C(C)(O)CS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C17H20O3S/c1-14-8-10-16(11-9-14)17(2,18)13-21(19,20)12-15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3
InChIKeyLHDZFZJIKGOEJH-UHFFFAOYSA-N
XLogP2.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol?
The IUPAC name of 1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol (CID 3571091) is 1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol.
What is the SMILES notation for 1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol?
The canonical SMILES for 1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol is Cc1ccc(C(C)(O)CS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol?
The InChIKey is LHDZFZJIKGOEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-14-8-10-16(11-9-14)17(2,18)13-21(19,20)12-15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3.
What are the key properties of 1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol?
1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol has a molecular weight of 304.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-(4-methylphenyl)propan-2-ol is sourced from PubChem (CID 3571091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).