sodium 1-hydroxy-2-oxo-2-(9-oxo-9H-fluoren-2-yl)ethane-1-sulfonate

• ChemBase ID: 54746
• Molecular Formular: C15H9NaO6S
• Molecular Mass: 340.28313
• Monoisotopic Mass: 340.00175329
• SMILES: S(=O)(=O)(C(C(=O)c1cc2C(=O)c3c(c2cc1)cccc3)O)[O-].[Na+]
• Canonical SMILES: O=C1c2cc(ccc2c2c1cccc2)C(=O)C(S(=O)(=O)[O-])O.[Na+]
• InChI: InChI=1S/C15H10O6S.Na/c16-13(15(18)22(19,20)21)8-5-6-10-9-3-1-2-4-11(9)14(17)12(10)7-8;/h1-7,15,18H,(H,19,20,21);/q;+1/p-1
• InChIKey: WUOKPJITVPRBOJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-hydroxy-2-oxo-2-(9-oxo-9H-fluoren-2-yl)ethane-1-sulfonate
• IUPAC Traditional name: sodium 1-hydroxy-2-oxo-2-(9-oxofluoren-2-yl)ethanesulfonate
• Synonyms: Sodium 1-hydroxy-2-oxo-2-(9-oxo-9H-fluoren-2-yl)-ethanesulfonate

Database IDs

• CAS Number: 51367-77-2
• MDL Number: MFCD01970967
• PubChem SID: 162059509
• PubChem CID: 23670340

CALCULATED PROPERTIES

• Acid pKa: -1.5606402
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.80338216
• LogD (pH = 7.4): -0.8035219
• Log P: 1.5730094
• Molar Refractivity: 76.535 cm^3
• Polarizability: 31.491896 Å^3
• Polar Surface Area: 111.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false