sodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide

C17H9F7NNaO4S — CID 23700230

IUPACsodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide
SMILESO=C([N-]S(=O)(=O)/C=C/c1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1C(F)(F)F.[Na+]
InChIInChI=1S/C17H10F7NO4S.Na/c18-11-3-6-13(14(9-11)16(19,20)21)15(26)25-30(27,28)8-7-10-1-4-12(5-2-10)29-17(22,23)24;/h1-9H,(H,25,26);/q;+1/p-1/b8-7+;
InChIKeyKCRNCUMKBPPBCG-USRGLUTNSA-M
MW479.31 g/mol
LogP2.26
Rot. Bonds5

About sodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide

sodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide (PubChem CID 23700230) has the molecular formula C17H9F7NNaO4S and a molecular weight of 479.31 g/mol. Its IUPAC name is sodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide.

Molecular Properties

Compound Namesodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide
PubChem CID23700230
Molecular FormulaC17H9F7NNaO4S
Molecular Weight479.31 g/mol
Exact Mass479.00
IUPAC Namesodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide
SMILESO=C([N-]S(=O)(=O)/C=C/c1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1C(F)(F)F.[Na+]
InChIInChI=1S/C17H10F7NO4S.Na/c18-11-3-6-13(14(9-11)16(19,20)21)15(26)25-30(27,28)8-7-10-1-4-12(5-2-10)29-17(22,23)24;/h1-9H,(H,25,26);/q;+1/p-1/b8-7+;
InChIKeyKCRNCUMKBPPBCG-USRGLUTNSA-M
XLogP2.26
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide?
The IUPAC name of sodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide (CID 23700230) is sodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide.
What is the SMILES notation for sodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide?
The canonical SMILES for sodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide is O=C([N-]S(=O)(=O)/C=C/c1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1C(F)(F)F.[Na+].
What is the InChIKey of sodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide?
The InChIKey is KCRNCUMKBPPBCG-USRGLUTNSA-M. The full InChI is InChI=1S/C17H10F7NO4S.Na/c18-11-3-6-13(14(9-11)16(19,20)21)15(26)25-30(27,28)8-7-10-1-4-12(5-2-10)29-17(22,23)24;/h1-9H,(H,25,26);/q;+1/p-1/b8-7+;.
What are the key properties of sodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide?
sodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide has a molecular weight of 479.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-fluoro-2-(trifluoromethyl)benzoyl]-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]sulfonylazanide is sourced from PubChem (CID 23700230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).