4-sulfamoylbenzoic acid

• ChemBase ID: 24693
• Molecular Formular: C7H7NO4S
• Molecular Mass: 201.19978
• Monoisotopic Mass: 201.00957871
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)N
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
• InChIKey: UCAGLBKTLXCODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoylbenzoic acid
• IUPAC Traditional name: 4-aminosulfonylbenzoic acid
• Synonyms: 4-Carboxybenzenesulfonamide; Benzoic acid 4-sulfamide; 4-Sulfamoylbenzoic acid; 4-Carboxybenzenesulfonamide; 4-sulfamoylbenzoic acid; 4-(Aminosulfonyl)benzoic acid; 4-(Aminosulfonyl)benzoic acid; 4-磺酰氨基苯甲酸; 4-羧基苯磺酰胺; 对磺酰胺苯甲酸; 4-磺酰氨基苯甲酸

Database IDs

• CAS Number: 138-41-0
• EC Number: 205-327-4
• MDL Number: MFCD00007938
• Beilstein Number: 1875393
• Merck Index: 141876
• PubChem SID: 24892374; 160988000
• PubChem CID: 8739

CALCULATED PROPERTIES

• Acid pKa: 3.543922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7125542
• LogD (pH = 7.4): -3.1252768
• Log P: 0.2368595
• Molar Refractivity: 45.4721 cm^3
• Polarizability: 18.067547 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285-295 °C(lit.); 290 - 292°C; ca 285°C dec.
• Hydrophobicity(logP): 0.452

Safety Information

• Storage Warning: IRRITANT
• RTECS: DH6820000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CA1(759), CA2(760), CA5A(763), CA5B(11238), CA9(768)

Product Information

• Purity: ≥95% (T); 95%; 96%; 97%
• Grade: technical
• Linear Formula: HO2CC6H4SO2NH2

DETAILS

Sigma Aldrich - C11804

Packaging
100 g in poly bottle
5 g in glass bottle