sodium 6,6,14-trimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15),13-pentaene-13-sulfonate

• ChemBase ID: 294931
• Molecular Formular: C19H17NaO6S
• Molecular Mass: 396.38945
• Monoisotopic Mass: 396.06435355
• SMILES: O=S(=O)(c1c(C)c2C(=O)C(=O)c3c(ccc4c3CCCC4(C)C)c2o1)[O-].[Na+]
• Canonical SMILES: O=C1c2c(ccc3c2CCCC3(C)C)c2c(C1=O)c(C)c(o2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C19H18O6S.Na/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24;/h6-7H,4-5,8H2,1-3H3,(H,22,23,24);/q;+1/p-1
• InChIKey: AZEZEAABTDXEHR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6,6,14-trimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(10),2(7),8,11(15),13-pentaene-13-sulfonate
• IUPAC Traditional name: sodium 6,6,14-trimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(10),2(7),8,11(15),13-pentaene-13-sulfonate
• Synonyms: Sodium 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonate

Database IDs

• CAS Number: 69659-80-9
• MDL Number: MFCD09028094
• PubChem SID: 180680462
• PubChem CID: 23669322

CALCULATED PROPERTIES

• Acid pKa: -3.9101467
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4254947
• LogD (pH = 7.4): 1.4254935
• Log P: 1.7015016
• Molar Refractivity: 93.8431 cm^3
• Polarizability: 37.669476 Å^3
• Polar Surface Area: 104.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%