(3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one

C17H18O4S — CID 11438530

IUPAC(3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)[C@@H](O)Cc2ccccc2)cc1
InChIInChI=1S/C17H18O4S/c1-13-7-9-15(10-8-13)22(20,21)12-17(19)16(18)11-14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3/t16-/m0/s1
InChIKeyCEUWQLNHYMVTRJ-INIZCTEOSA-N
MW318.39 g/mol
LogP1.94
Rot. Bonds6

About (3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one

(3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one (PubChem CID 11438530) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
PubChem CID11438530
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)[C@@H](O)Cc2ccccc2)cc1
InChIInChI=1S/C17H18O4S/c1-13-7-9-15(10-8-13)22(20,21)12-17(19)16(18)11-14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3/t16-/m0/s1
InChIKeyCEUWQLNHYMVTRJ-INIZCTEOSA-N
XLogP1.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-4-hydroxy-1-(4-methylphenyl)sulfonylbutan-2-one
CID 101107104
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
N-benzyl-N-ethyl-2-(4-methylphenyl)sulfonylacetamide
CID 17309418
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
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide
CID 10809381
(2S)-2-hydroxy-3-phenylpropanethioic S-acid
CID 21114760
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The IUPAC name of (3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one (CID 11438530) is (3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one is Cc1ccc(S(=O)(=O)CC(=O)[C@@H](O)Cc2ccccc2)cc1.
What is the InChIKey of (3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The InChIKey is CEUWQLNHYMVTRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18O4S/c1-13-7-9-15(10-8-13)22(20,21)12-17(19)16(18)11-14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
(3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one has a molecular weight of 318.39 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one is sourced from PubChem (CID 11438530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).