2-amino-4-methylsulfonylbenzoic acid

C8H9NO4S — CID 2761058

IUPAC2-amino-4-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C8H9NO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
InChIKeyKFOGGDGNOLZBNY-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.37
Rot. Bonds2

About 2-amino-4-methylsulfonylbenzoic acid

2-amino-4-methylsulfonylbenzoic acid (PubChem CID 2761058) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-amino-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-amino-4-methylsulfonylbenzoic acid
PubChem CID2761058
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-amino-4-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C8H9NO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
InChIKeyKFOGGDGNOLZBNY-UHFFFAOYSA-N
XLogP0.37
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Benzoic acid, 4-(methylsulfonyl)-2-nitro-
CID 184292
2-Methanesulfonamidobenzoic acid
CID 786039
5-Sulfoanthranilic acid
CID 19151
5-Methyl-2-((phenylsulfonyl)amino)benzoic acid
CID 6102684
Benzoic acid, 2-(((4-methylphenyl)sulfonyl)amino)-
CID 22763
Benzoic acid, 2-((phenylsulfonyl)amino)-
CID 36941
2-(Propane-1-sulfonamido)benzoic acid
CID 16770253
Benzoic acid, 5-ethyl-2-[(phenylsulfonyl)amino]-
CID 10402833
Benzoic acid, 2-(((4-fluorophenyl)sulfonyl)amino)-
CID 39853
2-(([3-(Trifluoromethyl)phenyl]sulfonyl)amino)benzoic acid
CID 2062366
Benzoic acid, 2-amino-5-(aminosulfonyl)-
CID 67307
4-Ethenyl-2-[(Phenylsulfonyl)amino]benzoic Acid
CID 68863859

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonylbenzoic acid?
The IUPAC name of 2-amino-4-methylsulfonylbenzoic acid (CID 2761058) is 2-amino-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-amino-4-methylsulfonylbenzoic acid?
The canonical SMILES for 2-amino-4-methylsulfonylbenzoic acid is CS(=O)(=O)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-methylsulfonylbenzoic acid?
The InChIKey is KFOGGDGNOLZBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-4-methylsulfonylbenzoic acid?
2-amino-4-methylsulfonylbenzoic acid has a molecular weight of 215.23 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 2761058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).