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

C10H11BrO5S2 — CID 115382548

IUPAC4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
SMILESCS(=O)(=O)CCS(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C10H11BrO5S2/c1-18(15,16)5-4-17(14)9-6-7(11)2-3-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyVJEBRKIXQPHNPJ-UHFFFAOYSA-N
MW355.23 g/mol
LogP1.30
Rot. Bonds5

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

4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid (PubChem CID 115382548) has the molecular formula C10H11BrO5S2 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
PubChem CID115382548
Molecular FormulaC10H11BrO5S2
Molecular Weight355.23 g/mol
Exact Mass353.92
IUPAC Name4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
SMILESCS(=O)(=O)CCS(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C10H11BrO5S2/c1-18(15,16)5-4-17(14)9-6-7(11)2-3-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyVJEBRKIXQPHNPJ-UHFFFAOYSA-N
XLogP1.30
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 115382501
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
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4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
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4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
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4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
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4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid
CID 106713654
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
4-bromo-2-(2-methylpentylsulfinyl)benzoic acid
CID 115382490
5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline
CID 81184724
4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
CID 113298518
4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
CID 106869013
4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 115382471

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid?
The IUPAC name of 4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid (CID 115382548) is 4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid is CS(=O)(=O)CCS(=O)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid?
The InChIKey is VJEBRKIXQPHNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO5S2/c1-18(15,16)5-4-17(14)9-6-7(11)2-3-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13).
What are the key properties of 4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid?
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid has a molecular weight of 355.23 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid is sourced from PubChem (CID 115382548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).