4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid

C13H9BrClNO4S — CID 107090547

IUPAC4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccc(Br)cn2)cc1Cl
InChIInChI=1S/C13H9BrClNO4S/c14-8-1-2-9(16-6-8)7-21(19,20)10-3-4-11(13(17)18)12(15)5-10/h1-6H,7H2,(H,17,18)
InChIKeyZDZJIDLSFUXEBJ-UHFFFAOYSA-N
MW390.64 g/mol
LogP3.17
Rot. Bonds4

About 4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid

4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid (PubChem CID 107090547) has the molecular formula C13H9BrClNO4S and a molecular weight of 390.64 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid
PubChem CID107090547
Molecular FormulaC13H9BrClNO4S
Molecular Weight390.64 g/mol
Exact Mass388.91
IUPAC Name4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2ccc(Br)cn2)cc1Cl
InChIInChI=1S/C13H9BrClNO4S/c14-8-1-2-9(16-6-8)7-21(19,20)10-3-4-11(13(17)18)12(15)5-10/h1-6H,7H2,(H,17,18)
InChIKeyZDZJIDLSFUXEBJ-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

2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid
CID 104797435
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323805
2-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 107090502
2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid
CID 107090572
2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
5-[(3-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323819
2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
CID 107090533
2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 107090475
2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
CID 107090569
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid (CID 107090547) is 4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid is O=C(O)c1ccc(S(=O)(=O)Cc2ccc(Br)cn2)cc1Cl.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid?
The InChIKey is ZDZJIDLSFUXEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO4S/c14-8-1-2-9(16-6-8)7-21(19,20)10-3-4-11(13(17)18)12(15)5-10/h1-6H,7H2,(H,17,18).
What are the key properties of 4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid?
4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic 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-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid is sourced from PubChem (CID 107090547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).