2-(1,1-dioxo-1λ6-thiolane-3-sulfonamido)acetic acid

• ChemBase ID: 260033
• Molecular Formular: C6H11NO6S2
• Molecular Mass: 257.28464
• Monoisotopic Mass: 257.00277908
• SMILES: S(=O)(=O)(C1CS(=O)(=O)CC1)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H11NO6S2/c8-6(9)3-7-15(12,13)5-1-2-14(10,11)4-5/h5,7H,1-4H2,(H,8,9)
• InChIKey: QEBJKTLEAKWULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thiolane-3-sulfonamido)acetic acid
• IUPAC Traditional name: 1,1-dioxo-1λ^6-thiolane-3-sulfonamidoacetic acid
• Synonyms: 2-[(1,1-dioxo-1$l^{6}-thiolane-3-)sulfonamido]acetic acid

Database IDs

• MDL Number: MFCD09042608
• PubChem SID: 164315943
• PubChem CID: 16770330

CALCULATED PROPERTIES

• Acid pKa: 2.8193486
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.3730426
• LogD (pH = 7.4): -6.2416058
• Log P: -2.749128
• Molar Refractivity: 49.8468 cm^3
• Polarizability: 21.443201 Å^3
• Polar Surface Area: 117.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 306 - 308°C
• Hydrophobicity(logP): -1.798

Product Information

• Purity: 95%