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

• ChemBase ID: 10821
• Molecular Formular: C12H15N3O4S2
• Molecular Mass: 329.3952
• Monoisotopic Mass: 329.05039798
• SMILES: c1(S(=O)(=O)NCCCCCC(=O)O)c2nsnc2ccc1
• Canonical SMILES: OC(=O)CCCCCNS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C12H15N3O4S2/c16-11(17)7-2-1-3-8-13-21(18,19)10-6-4-5-9-12(10)15-20-14-9/h4-6,13H,1-3,7-8H2,(H,16,17)
• InChIKey: HMCHKCDZWRKSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,1,3-benzothiadiazole-4-sulfonamido)hexanoic acid
• IUPAC Traditional name: 6-(2,1,3-benzothiadiazole-4-sulfonamido)hexanoic acid
• Synonyms: 6-(Benzo[1,2,5]thiadiazole-4-sulfonylamino)-hexanoic acid

Database IDs

• MDL Number: MFCD00552963
• PubChem SID: 160974128
• PubChem CID: 1841487

CALCULATED PROPERTIES

• Acid pKa: 3.6555867
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.002443968
• LogD (pH = 7.4): -1.4925052
• Log P: 1.8393763
• Molar Refractivity: 78.336 cm^3
• Polarizability: 31.746975 Å^3
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false