1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone

C15H13BrO3S2 — CID 82954030

IUPAC1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H13BrO3S2/c1-10(17)14-9-11(16)3-8-15(14)20-12-4-6-13(7-5-12)21(2,18)19/h3-9H,1-2H3
InChIKeyGRRYVEHHCVEGRT-UHFFFAOYSA-N
MW385.30 g/mol
LogP4.21
Rot. Bonds4

About 1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone

1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone (PubChem CID 82954030) has the molecular formula C15H13BrO3S2 and a molecular weight of 385.30 g/mol. Its IUPAC name is 1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
PubChem CID82954030
Molecular FormulaC15H13BrO3S2
Molecular Weight385.30 g/mol
Exact Mass383.95
IUPAC Name1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H13BrO3S2/c1-10(17)14-9-11(16)3-8-15(14)20-12-4-6-13(7-5-12)21(2,18)19/h3-9H,1-2H3
InChIKeyGRRYVEHHCVEGRT-UHFFFAOYSA-N
XLogP4.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide
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2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline
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1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
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2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
CID 63818539
5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid
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2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate
CID 5252610
4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
CID 80549528
1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone
CID 82971836
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82971678
5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine
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1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone (CID 82954030) is 1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone is CC(=O)c1cc(Br)ccc1Sc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone?
The InChIKey is GRRYVEHHCVEGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3S2/c1-10(17)14-9-11(16)3-8-15(14)20-12-4-6-13(7-5-12)21(2,18)19/h3-9H,1-2H3.
What are the key properties of 1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone?
1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone has a molecular weight of 385.30 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 82954030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).