2-[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)sulfanyl]acetic acid

• ChemBase ID: 249562
• Molecular Formular: C9H7NO4S2
• Molecular Mass: 257.28618
• Monoisotopic Mass: 256.98164971
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)SCC(=O)O
• Canonical SMILES: OC(=O)CSC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C9H7NO4S2/c11-8(12)5-15-9-6-3-1-2-4-7(6)16(13,14)10-9/h1-4H,5H2,(H,11,12)
• InChIKey: LYHWDWXFGPHJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)sulfanyl]acetic acid
• Synonyms: [(1,1-dioxido-1,2-benzisothiazol-3-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD06655906
• PubChem SID: 164305472
• PubChem CID: 4962488

CALCULATED PROPERTIES

• Acid pKa: 2.806697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7525142
• LogD (pH = 7.4): -2.6101148
• Log P: 0.8834873
• Molar Refractivity: 59.7262 cm^3
• Polarizability: 23.694864 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 215°C
• Hydrophobicity(logP): 0.584

Product Information

• Purity: 95%