methyl 2,4-dichloro-5-sulfamoylbenzoate

• ChemBase ID: 28320
• Molecular Formular: C8H7Cl2NO4S
• Molecular Mass: 284.11648
• Monoisotopic Mass: 282.94728407
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N
• InChI: InChI=1S/C8H7Cl2NO4S/c1-15-8(12)4-2-7(16(11,13)14)6(10)3-5(4)9/h2-3H,1H3,(H2,11,13,14)
• InChIKey: ZXSGVNRCYQXHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dichloro-5-sulfamoylbenzoate
• IUPAC Traditional name: methyl 2,4-dichloro-5-sulfamoylbenzoate
• Synonyms: Methyl 5-(aminosulfonyl)-2,4-dichlorobenzoate

Database IDs

• MDL Number: MFCD00099226
• PubChem SID: 160991627
• PubChem CID: 4582978

CALCULATED PROPERTIES

• Acid pKa: 8.330501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7902749
• LogD (pH = 7.4): 1.7484256
• Log P: 1.7908429
• Molar Refractivity: 59.8508 cm^3
• Polarizability: 24.10763 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false