1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone

C15H13ClO3S2 — CID 63237959

IUPAC1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(S(C)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C15H13ClO3S2/c1-10(17)11-3-8-15(14(16)9-11)20-12-4-6-13(7-5-12)21(2,18)19/h3-9H,1-2H3
InChIKeyGAPNPJVEBWAIIE-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.10
Rot. Bonds4

About 1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone

1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone (PubChem CID 63237959) has the molecular formula C15H13ClO3S2 and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
PubChem CID63237959
Molecular FormulaC15H13ClO3S2
Molecular Weight340.85 g/mol
Exact Mass340.00
IUPAC Name1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(S(C)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C15H13ClO3S2/c1-10(17)11-3-8-15(14(16)9-11)20-12-4-6-13(7-5-12)21(2,18)19/h3-9H,1-2H3
InChIKeyGAPNPJVEBWAIIE-UHFFFAOYSA-N
XLogP4.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 145162699
1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
CID 82954030
1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone
CID 62910973
1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone
CID 82177453
4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
CID 80549528
(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262863
1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106923038
4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
CID 172764103
1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
CID 62910796
4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene
CID 133324014
[[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate
CID 140632972
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone (CID 63237959) is 1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2ccc(S(C)(=O)=O)cc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone?
The InChIKey is GAPNPJVEBWAIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S2/c1-10(17)11-3-8-15(14(16)9-11)20-12-4-6-13(7-5-12)21(2,18)19/h3-9H,1-2H3.
What are the key properties of 1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone?
1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone has a molecular weight of 340.85 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 63237959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).