2-(1,1-dioxo-1$l^{6}-thiolan-3-yl)acetic acid

• ChemBase ID: 16756
• Molecular Formular: C6H10O4S
• Molecular Mass: 178.2062
• Monoisotopic Mass: 178.0299798
• SMILES: C1(CS(=O)(=O)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H10O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h5H,1-4H2,(H,7,8)
• InChIKey: BWWAVFYRWZYKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1$l^{6}-thiolan-3-yl)acetic acid; 2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetic acid
• IUPAC Traditional name: (1,1-dioxo-1$l^{6}-thiolan-3-yl)acetic acid; (1,1-dioxo-1λ^6-thiolan-3-yl)acetic acid
• Synonyms: 3-SULFOLANYL ACETIC ACID; (1,1-dioxidotetrahydrothien-3-yl)acetic acid; (1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-acetic acid; (1,1-Dioxidotetrahydro-3-thienyl)acetic acid; 2-(1,1-dioxidotetrahydrothiophen-3-yl)acetic acid

Database IDs

• CAS Number: 4785-66-4
• MDL Number: MFCD00047103
• PubChem SID: 160980063
• PubChem CID: 654641

CALCULATED PROPERTIES

• Acid pKa: 3.6564415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9423766
• LogD (pH = 7.4): -4.4239964
• Log P: -1.1014961
• Molar Refractivity: 38.646 cm^3
• Polarizability: 15.909825 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Partition Coefficient: -0.58
• Hydrophobicity(logP): -1.882

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

MP Biomedicals - 05225613

MP Biomedicals Rare Chemical collection