4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid

C13H10BrNO4S — CID 115382135

IUPAC4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C13H10BrNO4S/c14-10-3-4-11(13(16)17)12(6-10)20(18,19)8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)
InChIKeyBFXVOJYUYUUBBY-UHFFFAOYSA-N
MW356.20 g/mol
LogP2.52
Rot. Bonds4

About 4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid

4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid (PubChem CID 115382135) has the molecular formula C13H10BrNO4S and a molecular weight of 356.20 g/mol. Its IUPAC name is 4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid
PubChem CID115382135
Molecular FormulaC13H10BrNO4S
Molecular Weight356.20 g/mol
Exact Mass354.95
IUPAC Name4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C13H10BrNO4S/c14-10-3-4-11(13(16)17)12(6-10)20(18,19)8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)
InChIKeyBFXVOJYUYUUBBY-UHFFFAOYSA-N
XLogP2.52
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid
CID 115382194
4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 115382215
3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 43323278
4-bromo-2-[(2-pyridin-3-ylacetyl)amino]benzoic acid
CID 62691044
2-[(4-bromophenyl)methylsulfonyl]benzoic acid
CID 13379043
4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid
CID 115382147
1-(4-bromo-2-methylphenyl)-2-pyridin-3-ylethanone
CID 115799222
2-benzylsulfonylbenzoic acid
CID 561426
3-benzylsulfonylnaphthalene-2-carboxylic acid
CID 159522049
2,4-dibromo-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 103885272
2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
CID 43471408
4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline
CID 81191026

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid (CID 115382135) is 4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid is O=C(O)c1ccc(Br)cc1S(=O)(=O)Cc1cccnc1.
What is the InChIKey of 4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid?
The InChIKey is BFXVOJYUYUUBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4S/c14-10-3-4-11(13(16)17)12(6-10)20(18,19)8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17).
What are the key properties of 4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid?
4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid has a molecular weight of 356.20 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 115382135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).