3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)benzoic acid

• ChemBase ID: 236259
• Molecular Formular: C16H15NO6S
• Molecular Mass: 349.3584
• Monoisotopic Mass: 349.06200821
• SMILES: S(=O)(=O)(c1cc2c(OCCCO2)cc1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C16H15NO6S/c18-16(19)11-3-1-4-12(9-11)17-24(20,21)13-5-6-14-15(10-13)23-8-2-7-22-14/h1,3-6,9-10,17H,2,7-8H2,(H,18,19)
• InChIKey: RCCBBQHLTAYDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)benzoic acid
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)benzoic acid
• Synonyms: 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD06358034
• PubChem SID: 164292169
• PubChem CID: 2513391

CALCULATED PROPERTIES

• Acid pKa: 3.9658606
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.14802192
• LogD (pH = 7.4): -1.5797554
• Log P: 1.6915863
• Molar Refractivity: 85.9692 cm^3
• Polarizability: 33.760193 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.792

Product Information

• Purity: 95%