[(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate

C16H11F3N2O3S — CID 13073262

IUPAC[(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(\C#N)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11F3N2O3S/c1-11-5-7-14(8-6-11)25(22,23)24-21-15(10-20)12-3-2-4-13(9-12)16(17,18)19/h2-9H,1H3/b21-15+
InChIKeyALBORFLYGIXABR-RCCKNPSSSA-N
MW368.34 g/mol
LogP3.65
Rot. Bonds4

About [(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate

[(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate (PubChem CID 13073262) has the molecular formula C16H11F3N2O3S and a molecular weight of 368.34 g/mol. Its IUPAC name is [(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
PubChem CID13073262
Molecular FormulaC16H11F3N2O3S
Molecular Weight368.34 g/mol
Exact Mass368.04
IUPAC Name[(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(\C#N)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11F3N2O3S/c1-11-5-7-14(8-6-11)25(22,23)24-21-15(10-20)12-3-2-4-13(9-12)16(17,18)19/h2-9H,1H3/b21-15+
InChIKeyALBORFLYGIXABR-RCCKNPSSSA-N
XLogP3.65
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Benzophenone O-tosyl oxime
CID 12733563
2-(4-Methylphenyl)sulfonyloxyimino-2-phenyl-acetonitrile
CID 308178
O-Tosyl-3,3',5,5'-tetrakis(trifluoromethyl)benzophenoneoxime
CID 15857567
[Bis[4-(trifluoromethyl)phenyl]methylideneamino] 4-methylbenzenesulfonate
CID 15857569
2,2,2-Trifluoro-1-(4-methylphenyl)ethanone O-Tosyl Oxime
CID 57355060
(NE)-4-methyl-N-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 134997730
(NE)-4-methyl-N-[(E)-4,4,4-trifluoro-1-phenylbut-2-enylidene]benzenesulfonamide
CID 139192935
Benzeneacetonitrile, alpha-[[[(4-methylphenyl)sulfonyl]oxy]imino]-
CID 9554926
[(E)-1-phenylethylideneamino] 4-methylbenzenesulfonate
CID 12291522
Ethanone,2,2,2-trifluoro-1-(4-methylphenyl)-, O-[(4-methylphenyl)sulfonyl]oxime
CID 11703173
[(Z)-[cyano-(4-fluorophenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 13532966
[(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate
CID 19362519

Frequently Asked Questions

What is the IUPAC name of [(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate (CID 13073262) is [(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C(\C#N)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is ALBORFLYGIXABR-RCCKNPSSSA-N. The full InChI is InChI=1S/C16H11F3N2O3S/c1-11-5-7-14(8-6-11)25(22,23)24-21-15(10-20)12-3-2-4-13(9-12)16(17,18)19/h2-9H,1H3/b21-15+.
What are the key properties of [(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate?
[(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 368.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-[3-(trifluoromethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 13073262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).