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

• ChemBase ID: 234435
• Molecular Formular: C13H19NO6S
• Molecular Mass: 317.35806
• Monoisotopic Mass: 317.09330833
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)N(CCOC)CCOC
• Canonical SMILES: COCCN(S(=O)(=O)c1cccc(c1)C(=O)O)CCOC
• InChI: InChI=1S/C13H19NO6S/c1-19-8-6-14(7-9-20-2)21(17,18)12-5-3-4-11(10-12)13(15)16/h3-5,10H,6-9H2,1-2H3,(H,15,16)
• InChIKey: SWDHUAAHZSDXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[bis(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 3-{[bis(2-methoxyethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD05263669
• PubChem SID: 164290345
• PubChem CID: 2119389

CALCULATED PROPERTIES

• Acid pKa: 3.7443624
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1656845
• LogD (pH = 7.4): -2.6967921
• Log P: 0.5902606
• Molar Refractivity: 77.3525 cm^3
• Polarizability: 30.490158 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%