methyl 3,5-dimethoxy-2-sulfamoylbenzoate

• ChemBase ID: 248379
• Molecular Formular: C10H13NO6S
• Molecular Mass: 275.27832
• Monoisotopic Mass: 275.04635814
• SMILES: c1(S(=O)(=O)N)c(C(=O)OC)cc(cc1OC)OC
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)OC)S(=O)(=O)N
• InChI: InChI=1S/C10H13NO6S/c1-15-6-4-7(10(12)17-3)9(18(11,13)14)8(5-6)16-2/h4-5H,1-3H3,(H2,11,13,14)
• InChIKey: NSVIIEATPZUMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dimethoxy-2-sulfamoylbenzoate
• IUPAC Traditional name: methyl 3,5-dimethoxy-2-sulfamoylbenzoate
• Synonyms: methyl 3,5-dimethoxy-2-sulfamoylbenzoate

Database IDs

• PubChem SID: 164304289
• PubChem CID: 71758464

CALCULATED PROPERTIES

• Acid pKa: 9.053346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26730344
• LogD (pH = 7.4): 0.25896746
• Log P: 0.26741102
• Molar Refractivity: 63.1676 cm^3
• Polarizability: 25.243 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.363

Product Information

• Purity: null%