4-[bis(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 228490
• Molecular Formular: C13H19NO6S
• Molecular Mass: 317.35806
• Monoisotopic Mass: 317.09330833
• SMILES: S(=O)(=O)(N(CCOC)CCOC)c1ccc(C(=O)O)cc1
• Canonical SMILES: COCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCOC
• InChI: InChI=1S/C13H19NO6S/c1-19-9-7-14(8-10-20-2)21(17,18)12-5-3-11(4-6-12)13(15)16/h3-6H,7-10H2,1-2H3,(H,15,16)
• InChIKey: FUBAFUGQTVAQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[bis(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 4-[bis(2-methoxyethyl)sulfamoyl]benzoic acid

Database IDs

• MDL Number: MFCD02705288
• PubChem SID: 164284400
• PubChem CID: 2049566

CALCULATED PROPERTIES

• Acid pKa: 3.5336344
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3690556
• LogD (pH = 7.4): -2.7748048
• Log P: 0.5902606
• Molar Refractivity: 77.3525 cm^3
• Polarizability: 30.490753 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%