4-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoic acid

• ChemBase ID: 228600
• Molecular Formular: C15H13NO6S
• Molecular Mass: 335.33182
• Monoisotopic Mass: 335.04635814
• SMILES: S(=O)(=O)(c1cc2c(OCCO2)cc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H13NO6S/c17-15(18)10-1-3-11(4-2-10)16-23(19,20)12-5-6-13-14(9-12)22-8-7-21-13/h1-6,9,16H,7-8H2,(H,17,18)
• InChIKey: JBPARSXZNLGELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoic acid
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoic acid
• Synonyms: 4-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02225809
• PubChem SID: 164284510
• PubChem CID: 2135886

CALCULATED PROPERTIES

• Acid pKa: 4.489652
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.58140236
• LogD (pH = 7.4): -1.2470578
• Log P: 1.6316265
• Molar Refractivity: 81.1038 cm^3
• Polarizability: 31.933264 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 97°C
• Hydrophobicity(logP): 2.633

Product Information

• Purity: 95%