(1R,5S,7r)-9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid

• ChemBase ID: 235029
• Molecular Formular: C9H12O3S
• Molecular Mass: 200.25478
• Monoisotopic Mass: 200.05071524
• SMILES: C1(=O)[C@H]2C[C@H](C(=O)O)C[C@@H]1CSC2
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]2CSC[C@H](C1)C2=O
• InChI: InChI=1S/C9H12O3S/c10-8-6-1-5(9(11)12)2-7(8)4-13-3-6/h5-7H,1-4H2,(H,11,12)/t5-,6-,7+
• InChIKey: BIABQGBXOGNDRV-POBXSPIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,7r)-9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid
• IUPAC Traditional name: (1R,5S,7r)-9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid
• Synonyms: (1R,5S,7R)-9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylic acid

Database IDs

• MDL Number: MFCD22196369
• PubChem SID: 164290939
• PubChem CID: 71755417

CALCULATED PROPERTIES

• Acid pKa: 4.241591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.009141596
• LogD (pH = 7.4): -1.716184
• Log P: 1.2885467
• Molar Refractivity: 49.6532 cm^3
• Polarizability: 19.55877 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.328

Product Information

• Purity: 95%