2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid

C10H11BrO4S2 — CID 107282695

IUPAC2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid
SMILESCS(=O)(=O)CCSc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C10H11BrO4S2/c1-17(14,15)5-4-16-7-2-3-8(10(12)13)9(11)6-7/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyOYAFZPZJKXSMCP-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.28
Rot. Bonds5

About 2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid

2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid (PubChem CID 107282695) has the molecular formula C10H11BrO4S2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid
PubChem CID107282695
Molecular FormulaC10H11BrO4S2
Molecular Weight339.23 g/mol
Exact Mass337.93
IUPAC Name2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid
SMILESCS(=O)(=O)CCSc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C10H11BrO4S2/c1-17(14,15)5-4-16-7-2-3-8(10(12)13)9(11)6-7/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyOYAFZPZJKXSMCP-UHFFFAOYSA-N
XLogP2.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-pentylsulfanylbenzoic acid
CID 107757912
4-(2-methylsulfonylethylsulfanyl)benzoic acid
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1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
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4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid
CID 21273771
3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107112693
1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 64662700
2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid
CID 107282634
5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid
CID 106721901
2-chloro-4-(2-methylsulfonylethylsulfanyl)pyridine
CID 63778851
2-methyl-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63805699
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid?
The IUPAC name of 2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid (CID 107282695) is 2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid?
The canonical SMILES for 2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid is CS(=O)(=O)CCSc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid?
The InChIKey is OYAFZPZJKXSMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4S2/c1-17(14,15)5-4-16-7-2-3-8(10(12)13)9(11)6-7/h2-3,6H,4-5H2,1H3,(H,12,13).
What are the key properties of 2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid?
2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid has a molecular weight of 339.23 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid is sourced from PubChem (CID 107282695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).