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

• ChemBase ID: 238514
• Molecular Formular: C13H17NO6S
• Molecular Mass: 315.34218
• Monoisotopic Mass: 315.07765827
• SMILES: S(=O)(=O)(c1cc2c(OCCCO2)cc1)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C13H17NO6S/c15-13(16)3-1-6-14-21(17,18)10-4-5-11-12(9-10)20-8-2-7-19-11/h4-5,9,14H,1-3,6-8H2,(H,15,16)
• InChIKey: ITGYIUYEIZSBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06353539
• PubChem SID: 164294424
• PubChem CID: 3717514

CALCULATED PROPERTIES

• Acid pKa: 3.083406
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0062983
• LogD (pH = 7.4): -3.084636
• Log P: 0.37970215
• Molar Refractivity: 74.4744 cm^3
• Polarizability: 29.782173 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%