3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one

C18H20O4S — CID 101107104

IUPAC3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)C(CO)Cc2ccccc2)cc1
InChIInChI=1S/C18H20O4S/c1-14-7-9-17(10-8-14)23(21,22)13-18(20)16(12-19)11-15-5-3-2-4-6-15/h2-10,16,19H,11-13H2,1H3
InChIKeyVZMHHLXAVFKOCC-UHFFFAOYSA-N
MW332.42 g/mol
LogP2.19
Rot. Bonds7

About 3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one

3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one (PubChem CID 101107104) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one
PubChem CID101107104
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)C(CO)Cc2ccccc2)cc1
InChIInChI=1S/C18H20O4S/c1-14-7-9-17(10-8-14)23(21,22)13-18(20)16(12-19)11-15-5-3-2-4-6-15/h2-10,16,19H,11-13H2,1H3
InChIKeyVZMHHLXAVFKOCC-UHFFFAOYSA-N
XLogP2.19
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
CID 11438530
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
N-benzyl-N-ethyl-2-(4-methylphenyl)sulfonylacetamide
CID 17309418
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate
CID 15461800
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
2-(4-methylphenyl)sulfonyl-N,N-diphenylacetamide
CID 3265558
phenyl 2-(4-methylphenyl)sulfonylacetate
CID 102223782
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 174911787
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one?
The IUPAC name of 3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one (CID 101107104) is 3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one.
What is the SMILES notation for 3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one?
The canonical SMILES for 3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one is Cc1ccc(S(=O)(=O)CC(=O)C(CO)Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one?
The InChIKey is VZMHHLXAVFKOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-14-7-9-17(10-8-14)23(21,22)13-18(20)16(12-19)11-15-5-3-2-4-6-15/h2-10,16,19H,11-13H2,1H3.
What are the key properties of 3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one?
3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one has a molecular weight of 332.42 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one is sourced from PubChem (CID 101107104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).