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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Flomoxef sodium, 92823-03-5, Schembl65125, Dtxsid20239158

Molecular Formula

C₁₅H₁₈F₂N₆NaO₇S₂

Molecular Weight

519.5 g/mol

InChI Key

SYHZUFMYQQRMKT-YLCXCWDSSA-N

1 2D Structure

Flomoxef Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C15H18F2N6O7S2.Na/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24;/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27);/t12-,15+;/m1./s1

2.1.2 InChI Key

SYHZUFMYQQRMKT-YLCXCWDSSA-N

2.1.3 Canonical SMILES

COC1(C2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)O)NC(=O)CSC(F)F.[Na]

2.1.4 Isomeric SMILES

CO[C@@]1([C@@H]2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)O)NC(=O)CSC(F)F.[Na]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Flomoxef Sodium

2. 92823-03-5

3. Schembl65125

4. Dtxsid20239158

2.3 Create Date

2008-07-11

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₈F₂N₆NaO₇S₂
Molecular Weight	519.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	11
Exact Mass	519.05441489 g/mol
Monoisotopic Mass	519.05441489 g/mol
Topological Polar Surface Area	220 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	793
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2