2-benzylsulfonyl-1-(4-methylphenyl)ethanol

C16H18O3S — CID 111472432

IUPAC2-benzylsulfonyl-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(O)CS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C16H18O3S/c1-13-7-9-15(10-8-13)16(17)12-20(18,19)11-14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3
InChIKeyWJNUUMOHHIJFOY-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.64
Rot. Bonds5

About 2-benzylsulfonyl-1-(4-methylphenyl)ethanol

2-benzylsulfonyl-1-(4-methylphenyl)ethanol (PubChem CID 111472432) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-benzylsulfonyl-1-(4-methylphenyl)ethanol.

Molecular Properties

Compound Name2-benzylsulfonyl-1-(4-methylphenyl)ethanol
PubChem CID111472432
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name2-benzylsulfonyl-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(O)CS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C16H18O3S/c1-13-7-9-15(10-8-13)16(17)12-20(18,19)11-14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3
InChIKeyWJNUUMOHHIJFOY-UHFFFAOYSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
CID 110005773
1-(4-methylphenyl)-2-[(E)-2-phenylethenyl]sulfonylethanol
CID 101385731
3-benzylsulfonylpropane-1,2-diol
CID 111757505
1-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfonyl]ethanol
CID 47559298
1-benzylsulfonyl-3-methoxypropan-2-ol
CID 6456201
2-[(4-chlorophenyl)methylsulfonyl]-1-(4-fluorophenyl)ethanol
CID 47561636
2-(2-chlorophenyl)sulfonyl-1-(4-methylphenyl)ethanol
CID 106585066
1-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylsulfonyl]ethanol
CID 47562541
(2-benzylsulfonyl-1-phenylethyl)-trimethylsilane
CID 10544593
ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate
CID 135065748
(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid
CID 10336874
2,2-dimethoxyethylsulfonylmethylbenzene
CID 66221543

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-1-(4-methylphenyl)ethanol?
The IUPAC name of 2-benzylsulfonyl-1-(4-methylphenyl)ethanol (CID 111472432) is 2-benzylsulfonyl-1-(4-methylphenyl)ethanol.
What is the SMILES notation for 2-benzylsulfonyl-1-(4-methylphenyl)ethanol?
The canonical SMILES for 2-benzylsulfonyl-1-(4-methylphenyl)ethanol is Cc1ccc(C(O)CS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 2-benzylsulfonyl-1-(4-methylphenyl)ethanol?
The InChIKey is WJNUUMOHHIJFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-13-7-9-15(10-8-13)16(17)12-20(18,19)11-14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3.
What are the key properties of 2-benzylsulfonyl-1-(4-methylphenyl)ethanol?
2-benzylsulfonyl-1-(4-methylphenyl)ethanol has a molecular weight of 290.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-1-(4-methylphenyl)ethanol is sourced from PubChem (CID 111472432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).