4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one

C17H18O3S — CID 5340250

IUPAC4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one
SMILESCC(=O)CC(c1ccccc1)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C17H18O3S/c1-13-8-6-7-11-16(13)21(19,20)17(12-14(2)18)15-9-4-3-5-10-15/h3-11,17H,12H2,1-2H3
InChIKeyLRGFKKMFHKHGLP-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.49
Rot. Bonds5

About 4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one

4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one (PubChem CID 5340250) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one
PubChem CID5340250
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one
SMILESCC(=O)CC(c1ccccc1)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C17H18O3S/c1-13-8-6-7-11-16(13)21(19,20)17(12-14(2)18)15-9-4-3-5-10-15/h3-11,17H,12H2,1-2H3
InChIKeyLRGFKKMFHKHGLP-UHFFFAOYSA-N
XLogP3.49
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylphenyl)sulfonyl-3-phenylpropanenitrile
CID 64691837
4-amino-2-(2-methylphenyl)sulfonylbutanoic acid
CID 64693402
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
acetic acid;2-methylbenzenesulfonic acid
CID 87469588
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
4-phenyl-4-(2,4,6-trimethylphenyl)butan-2-one
CID 102313835
2,2-difluoro-2-(2-methylphenyl)sulfonyl-1-phenylethanol
CID 19804765
2-methylbenzenesulfonic acid;(1S)-1-phenylethane-1,2-diol
CID 159660362
4-phenyl-4-phosphanylbutan-2-one
CID 175348302
[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate
CID 141255681
3-(2-methoxyphenyl)sulfonylbutanoic acid
CID 61297993

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The IUPAC name of 4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one (CID 5340250) is 4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one.
What is the SMILES notation for 4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The canonical SMILES for 4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one is CC(=O)CC(c1ccccc1)S(=O)(=O)c1ccccc1C.
What is the InChIKey of 4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The InChIKey is LRGFKKMFHKHGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-13-8-6-7-11-16(13)21(19,20)17(12-14(2)18)15-9-4-3-5-10-15/h3-11,17H,12H2,1-2H3.
What are the key properties of 4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one?
4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one has a molecular weight of 302.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)sulfonyl-4-phenylbutan-2-one is sourced from PubChem (CID 5340250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).