(1R,5S,7s)-3,3,9-trioxo-3λ6-thiabicyclo[3.3.1]nonane-7-carboxylic acid

• ChemBase ID: 235030
• Molecular Formular: C9H12O5S
• Molecular Mass: 232.25358
• Monoisotopic Mass: 232.04054448
• SMILES: S1(=O)(=O)C[C@H]2C(=O)[C@@H](C1)C[C@H](C(=O)O)C2
• Canonical SMILES: O=C1[C@@H]2C[C@@H](C[C@H]1CS(=O)(=O)C2)C(=O)O
• InChI: InChI=1S/C9H12O5S/c10-8-6-1-5(9(11)12)2-7(8)4-15(13,14)3-6/h5-7H,1-4H2,(H,11,12)/t5-,6+,7-
• InChIKey: ZELMCGXVCKXZCQ-KVSKUHBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,7s)-3,3,9-trioxo-3λ^6-thiabicyclo[3.3.1]nonane-7-carboxylic acid
• IUPAC Traditional name: (1R,5S,7s)-3,3,9-trioxo-3λ^6-thiabicyclo[3.3.1]nonane-7-carboxylic acid
• Synonyms: (1R,5S,7S)-3,3,9-trioxo-3$l^{6}-thiabicyclo[3.3.1]nonane-7-carboxylic acid

Database IDs

• MDL Number: MFCD22196370
• PubChem SID: 164290940
• PubChem CID: 71755418

CALCULATED PROPERTIES

• Acid pKa: 3.604049
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.615522
• LogD (pH = 7.4): -4.0656924
• Log P: -0.72407013
• Molar Refractivity: 51.0301 cm^3
• Polarizability: 20.814375 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.067

Product Information

• Purity: 95%