methyl 2-sulfamoylbenzoate

• ChemBase ID: 35109
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cccc1)N
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
• InChIKey: VSOOBQALJVLTBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-sulfamoylbenzoate
• IUPAC Traditional name: methyl 2-sulfamoylbenzoate
• Synonyms: methyl 2-sulfamoylbenzoate; (2-Methoxycarbonyl)benzene sulfonamide; Methyl 2-(aminosulfonyl)benzoate; Methyl 2-(aminosulphonyl)benzoate; Carbomethoxybenzenesulphonamide; Methyl 2-(aminosulfonyl)benzoate; 2-Carbomethoxybenzenesulfonamide; Methyl 2-sulfamoylbenzoate; 2-(Methoxycarbonyl)benzenesulfonamide; 邻甲酸甲酯苯磺酰胺; 2-甲氧基羰基苯磺酰胺

Database IDs

• CAS Number: 57683-71-3
• EC Number: 260-903-2
• MDL Number: MFCD00009808
• PubChem SID: 24854736; 160998416
• PubChem CID: 42546

CALCULATED PROPERTIES

• Acid pKa: 9.2767315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5826892
• LogD (pH = 7.4): 0.57768047
• Log P: 0.58275354
• Molar Refractivity: 50.2412 cm^3
• Polarizability: 20.123928 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125°C; 126 - 128°C; 126-128 °C(lit.)
• Hydrophobicity(logP): 0.723

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DH6830000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CA1(759), CA2(760), CA9(768), GABRA1(2554)

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: H2NSO2C6H4CO2CH3

DETAILS

Sigma Aldrich - 245232

Packaging
100, 500 g in glass bottle