sodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate

C17H8F8NNaO3S — CID 23667770

IUPACsodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate
SMILESO=S(=O)(/C=C/c1ccc(F)cc1F)/N=C(\[O-])c1ccc(C(F)(F)F)cc1C(F)(F)F.[Na+]
InChIInChI=1S/C17H9F8NO3S.Na/c18-11-3-1-9(14(19)8-11)5-6-30(28,29)26-15(27)12-4-2-10(16(20,21)22)7-13(12)17(23,24)25;/h1-8H,(H,26,27);/q;+1/p-1/b6-5+;
InChIKeyQUEYSWYECMGLFS-IPZCTEOASA-M
MW481.30 g/mol
LogP1.11
Rot. Bonds4

About sodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate

sodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate (PubChem CID 23667770) has the molecular formula C17H8F8NNaO3S and a molecular weight of 481.30 g/mol. Its IUPAC name is sodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Namesodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate
PubChem CID23667770
Molecular FormulaC17H8F8NNaO3S
Molecular Weight481.30 g/mol
Exact Mass481.00
IUPAC Namesodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate
SMILESO=S(=O)(/C=C/c1ccc(F)cc1F)/N=C(\[O-])c1ccc(C(F)(F)F)cc1C(F)(F)F.[Na+]
InChIInChI=1S/C17H9F8NO3S.Na/c18-11-3-1-9(14(19)8-11)5-6-30(28,29)26-15(27)12-4-2-10(16(20,21)22)7-13(12)17(23,24)25;/h1-8H,(H,26,27);/q;+1/p-1/b6-5+;
InChIKeyQUEYSWYECMGLFS-IPZCTEOASA-M
XLogP1.11
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate
CID 23712566
2,4-difluoro-1-[(E)-2-methylsulfonylethenyl]benzene
CID 87339541
1-[2-[2-(2,4-difluorophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]-2,4-difluorobenzene
CID 73043521
(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one
CID 177494355
N-[(E)-2-(2,4-dimethylphenyl)ethenyl]sulfonyl-4-fluoro-2-(trifluoromethyl)benzamide
CID 15603852
N-[2-(2,4-dimethylphenyl)ethenylsulfonyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 69433800
2-fluoro-1-[(Z)-prop-1-enyl]-4-(trifluoromethyl)benzene
CID 156793075
3-(2,4-difluorophenyl)prop-2-enal
CID 2763109
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 7019569
2,4-bis(trifluoromethyl)benzamide;(E)-2-thiophen-2-ylethenesulfonic acid
CID 87642281
1,5-bis(2,4-difluorophenyl)penta-1,4-dien-3-one
CID 68697765
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701

Frequently Asked Questions

What is the IUPAC name of sodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate?
The IUPAC name of sodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate (CID 23667770) is sodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for sodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for sodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate is O=S(=O)(/C=C/c1ccc(F)cc1F)/N=C(\[O-])c1ccc(C(F)(F)F)cc1C(F)(F)F.[Na+].
What is the InChIKey of sodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate?
The InChIKey is QUEYSWYECMGLFS-IPZCTEOASA-M. The full InChI is InChI=1S/C17H9F8NO3S.Na/c18-11-3-1-9(14(19)8-11)5-6-30(28,29)26-15(27)12-4-2-10(16(20,21)22)7-13(12)17(23,24)25;/h1-8H,(H,26,27);/q;+1/p-1/b6-5+;.
What are the key properties of sodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate?
sodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate has a molecular weight of 481.30 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 23667770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).