2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid

C14H12BrNO5S2 — CID 40590020

IUPAC2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid
SMILESCNS(=O)(=O)c1cc(Br)ccc1[S@@](=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H12BrNO5S2/c1-16-23(20,21)13-8-9(15)6-7-12(13)22(19)11-5-3-2-4-10(11)14(17)18/h2-8,16H,1H3,(H,17,18)/t22-/m0/s1
InChIKeyRKQQOWLIGPREBW-QFIPXVFZSA-N
MW418.29 g/mol
LogP2.22
Rot. Bonds5

About 2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid

2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid (PubChem CID 40590020) has the molecular formula C14H12BrNO5S2 and a molecular weight of 418.29 g/mol. Its IUPAC name is 2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid.

Molecular Properties

Compound Name2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid
PubChem CID40590020
Molecular FormulaC14H12BrNO5S2
Molecular Weight418.29 g/mol
Exact Mass416.93
IUPAC Name2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid
SMILESCNS(=O)(=O)c1cc(Br)ccc1[S@@](=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H12BrNO5S2/c1-16-23(20,21)13-8-9(15)6-7-12(13)22(19)11-5-3-2-4-10(11)14(17)18/h2-8,16H,1H3,(H,17,18)/t22-/m0/s1
InChIKeyRKQQOWLIGPREBW-QFIPXVFZSA-N
XLogP2.22
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(S)-[1-(methylsulfamoyl)naphthalen-2-yl]sulfinyl]benzoic acid
CID 11861334
2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
5-bromo-2-hydroxy-N-methylbenzenesulfonamide
CID 169108659
2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid
CID 102253869
2-acetyl-N-methylbenzenesulfonamide
CID 130548930
4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
CID 115382481
2-[(5-bromo-2-methylphenyl)sulfonylamino]benzamide
CID 17412326
4-bromo-N-methyl-2-(2-oxopropyl)benzenesulfonamide
CID 58436455
4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid
CID 170855730
2-[(5-bromo-2-methylphenyl)sulfonylamino]-N-methylbenzamide
CID 24502280
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium
CID 18948207
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid?
The IUPAC name of 2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid (CID 40590020) is 2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid.
What is the SMILES notation for 2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid?
The canonical SMILES for 2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid is CNS(=O)(=O)c1cc(Br)ccc1[S@@](=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid?
The InChIKey is RKQQOWLIGPREBW-QFIPXVFZSA-N. The full InChI is InChI=1S/C14H12BrNO5S2/c1-16-23(20,21)13-8-9(15)6-7-12(13)22(19)11-5-3-2-4-10(11)14(17)18/h2-8,16H,1H3,(H,17,18)/t22-/m0/s1.
What are the key properties of 2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid?
2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid has a molecular weight of 418.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[4-bromo-2-(methylsulfamoyl)phenyl]sulfinyl]benzoic acid is sourced from PubChem (CID 40590020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).