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

• ChemBase ID: 12797
• Molecular Formular: C14H19NO6S
• Molecular Mass: 329.36876
• Monoisotopic Mass: 329.09330833
• SMILES: S(=O)(=O)(c1cc2c(OCCO2)cc1)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H19NO6S/c16-14(17)4-2-1-3-7-15-22(18,19)11-5-6-12-13(10-11)21-9-8-20-12/h5-6,10,15H,1-4,7-9H2,(H,16,17)
• InChIKey: FPEVGZPSPNACMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 304694-75-5
• MDL Number: MFCD01124406
• PubChem SID: 160976104
• PubChem CID: 2856131

CALCULATED PROPERTIES

• Acid pKa: 3.4692411
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.81235236
• LogD (pH = 7.4): -2.1759968
• Log P: 1.2088797
• Molar Refractivity: 78.811 cm^3
• Polarizability: 31.60429 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.867

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%