methyl 2-methoxy-5-sulfamoylbenzoate

• ChemBase ID: 87824
• Molecular Formular: C9H11NO5S
• Molecular Mass: 245.25234
• Monoisotopic Mass: 245.03579346
• SMILES: O(C(=O)c1c(ccc(c1)S(=O)(=O)N)OC)C
• Canonical SMILES: COC(=O)c1cc(ccc1OC)S(=O)(=O)N
• InChI: InChI=1S/C9H11NO5S/c1-14-8-4-3-6(16(10,12)13)5-7(8)9(11)15-2/h3-5H,1-2H3,(H2,10,12,13)
• InChIKey: MKDYDRQLKPGNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxy-5-sulfamoylbenzoate
• IUPAC Traditional name: methyl 2-methoxy-5-sulfamoylbenzoate
• Synonyms: Methyl 2-methoxy-5-sulfamoylbenzoate; Methyl 2-methoxy-5-sulfamoylbenzoate; Methyl 5-(aminosulphonyl)-2-methoxybenzoate; 2-甲氧基-5-磺酰胺苯甲酸甲酯

Database IDs

• CAS Number: 33045-52-2
• EC Number: 251-358-1
• MDL Number: MFCD01317542
• PubChem SID: 24874260; 162074864
• PubChem CID: 118390

CALCULATED PROPERTIES

• Acid pKa: 10.163116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42507392
• LogD (pH = 7.4): 0.42441905
• Log P: 0.4250823
• Molar Refractivity: 56.7044 cm^3
• Polarizability: 22.67939 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-177 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3OC6H3(SO2NH2)CO2CH3

DETAILS

Sigma Aldrich - 522279

Packaging
25 g in glass bottle