sodium (1S,11S)-15-methyl-14-oxo(4,6,13,13-2H4)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,9-tetraen-5-yl sulfate

• ChemBase ID: 138551
• Molecular Formular: C18H19NaO5S
• Molecular Mass: 370.39523
• Monoisotopic Mass: 370.08508899
• SMILES: c1cc2c(cc1OS(=O)(=O)[O-])CC=C1[C@@H]2CCC2([C@H]1CCC2=O)C.[Na+]
• Canonical SMILES: O=C1CC[C@@H]2C1(C)CC[C@H]1C2=CCc2c1ccc(c2)OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,18?;/m1./s1
• InChIKey: QTTMOCOWZLSYSV-LTTNZKSPSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1S,11S)-15-methyl-14-oxo(4,6,13,13-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5,9-tetraen-5-yl sulfate
• IUPAC Traditional name: sodium (1S,11S)-15-methyl-14-oxo(4,6,13,13-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5,9-tetraen-5-yl sulfate
• Synonyms: Sodium equilin-3-sulfate-2,4,16,16-d4; Equilin-2,4,16,16-d4 3-sulfate sodium salt; 氟哌噻吨-2,4,16,16-d4-3-硫酸钠; 3-硫酸氟哌噻吨-2,4,16,16-d4 钠盐

Database IDs

• CAS Number: 285979-81-9
• MDL Number: MFCD01075458
• PubChem SID: 162232805; 24872758
• PubChem CID: 23696292

CALCULATED PROPERTIES

• Acid pKa: -1.8478276
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0517421
• LogD (pH = 7.4): 1.0517374
• Log P: 3.428136
• Molar Refractivity: 88.8025 cm^3
• Polarizability: 35.29326 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45
• Safety Statements: 53-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H350
• GHS Precautionary statements: P201-P308 + P313

Product Information

• Isotopic Purity: 97 atom % D
• Contains: 35% TRIS-d5 as stabilizer
• Mol. Weight: mol wt 374.32 by atom % calculation
• Empirical Formula (Hill Notation): C18D4H15NaO5S

DETAILS

Sigma Aldrich - 492531

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.