1-[4-(1-phenylethylsulfonyl)phenyl]ethanone

C16H16O3S — CID 82165495

IUPAC1-[4-(1-phenylethylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)C(C)c2ccccc2)cc1
InChIInChI=1S/C16H16O3S/c1-12(17)14-8-10-16(11-9-14)20(18,19)13(2)15-6-4-3-5-7-15/h3-11,13H,1-2H3
InChIKeyPITZXSGDPRYQHI-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.42
Rot. Bonds4

About 1-[4-(1-phenylethylsulfonyl)phenyl]ethanone

1-[4-(1-phenylethylsulfonyl)phenyl]ethanone (PubChem CID 82165495) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-[4-(1-phenylethylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1-phenylethylsulfonyl)phenyl]ethanone
PubChem CID82165495
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name1-[4-(1-phenylethylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)C(C)c2ccccc2)cc1
InChIInChI=1S/C16H16O3S/c1-12(17)14-8-10-16(11-9-14)20(18,19)13(2)15-6-4-3-5-7-15/h3-11,13H,1-2H3
InChIKeyPITZXSGDPRYQHI-UHFFFAOYSA-N
XLogP3.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 2416651
4-[1-(benzenesulfonyl)ethyl]phenol
CID 44605384
lithium 1-phenylethanone
CID 22269591
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
4-acetyl-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 4883799
1-phenylethanesulfonic acid
CID 10997746
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
1-fluoro-4-[(1S)-1-(4-fluorophenyl)sulfonylethyl]benzene
CID 139197599
N-(4-acetylphenyl)-4-propan-2-ylsulfonylbenzamide
CID 41148685
(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939
potassium 1-phenylethanone
CID 19980201

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-phenylethylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[4-(1-phenylethylsulfonyl)phenyl]ethanone (CID 82165495) is 1-[4-(1-phenylethylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(1-phenylethylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(1-phenylethylsulfonyl)phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)C(C)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(1-phenylethylsulfonyl)phenyl]ethanone?
The InChIKey is PITZXSGDPRYQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-12(17)14-8-10-16(11-9-14)20(18,19)13(2)15-6-4-3-5-7-15/h3-11,13H,1-2H3.
What are the key properties of 1-[4-(1-phenylethylsulfonyl)phenyl]ethanone?
1-[4-(1-phenylethylsulfonyl)phenyl]ethanone has a molecular weight of 288.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-phenylethylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 82165495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).