4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid

C13H9BrClNO4S — CID 115382194

IUPAC4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)(=O)Cc1ccncc1Cl
InChIInChI=1S/C13H9BrClNO4S/c14-9-1-2-10(13(17)18)12(5-9)21(19,20)7-8-3-4-16-6-11(8)15/h1-6H,7H2,(H,17,18)
InChIKeyBSXUSETXAABYJE-UHFFFAOYSA-N
MW390.64 g/mol
LogP3.17
Rot. Bonds4

About 4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid

4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid (PubChem CID 115382194) has the molecular formula C13H9BrClNO4S and a molecular weight of 390.64 g/mol. Its IUPAC name is 4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid
PubChem CID115382194
Molecular FormulaC13H9BrClNO4S
Molecular Weight390.64 g/mol
Exact Mass388.91
IUPAC Name4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)(=O)Cc1ccncc1Cl
InChIInChI=1S/C13H9BrClNO4S/c14-9-1-2-10(13(17)18)12(5-9)21(19,20)7-8-3-4-16-6-11(8)15/h1-6H,7H2,(H,17,18)
InChIKeyBSXUSETXAABYJE-UHFFFAOYSA-N
XLogP3.17
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.64
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 115382135
4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 115382215
4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid
CID 113298489
1-(5-bromo-2-fluorophenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 112655296
5-bromo-2-[(3-chloro-4-pyridinyl)oxy]benzoic acid
CID 113434920
4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline
CID 81192659
4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid
CID 115382147
5-bromo-2-[(3-chloropyridine-4-carbonyl)amino]benzoic acid
CID 66464767
4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid
CID 115382220
2-[(4-bromophenyl)methylsulfonyl]benzoic acid
CID 13379043
4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid
CID 107090547
3-[(4-bromophenyl)methoxy]pyridine-4-carboxylic acid
CID 81446238

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid (CID 115382194) is 4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid is O=C(O)c1ccc(Br)cc1S(=O)(=O)Cc1ccncc1Cl.
What is the InChIKey of 4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid?
The InChIKey is BSXUSETXAABYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO4S/c14-9-1-2-10(13(17)18)12(5-9)21(19,20)7-8-3-4-16-6-11(8)15/h1-6H,7H2,(H,17,18).
What are the key properties of 4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid?
4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid has a molecular weight of 390.64 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 115382194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).