[(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate

C16H11F3N2O3S2 — CID 19362519

IUPAC[(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate
SMILESCSc1ccc(/C(C#N)=N/OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11F3N2O3S2/c1-25-13-7-5-11(6-8-13)15(10-20)21-24-26(22,23)14-4-2-3-12(9-14)16(17,18)19/h2-9H,1H3/b21-15+
InChIKeyCBAADMSJKMDLSM-RCCKNPSSSA-N
MW400.40 g/mol
LogP4.06
Rot. Bonds5

About [(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate

[(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 19362519) has the molecular formula C16H11F3N2O3S2 and a molecular weight of 400.40 g/mol. Its IUPAC name is [(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate
PubChem CID19362519
Molecular FormulaC16H11F3N2O3S2
Molecular Weight400.40 g/mol
Exact Mass400.02
IUPAC Name[(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate
SMILESCSc1ccc(/C(C#N)=N/OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11F3N2O3S2/c1-25-13-7-5-11(6-8-13)15(10-20)21-24-26(22,23)14-4-2-3-12(9-14)16(17,18)19/h2-9H,1H3/b21-15+
InChIKeyCBAADMSJKMDLSM-RCCKNPSSSA-N
XLogP4.06
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate (CID 19362519) is [(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate is CSc1ccc(/C(C#N)=N/OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is CBAADMSJKMDLSM-RCCKNPSSSA-N. The full InChI is InChI=1S/C16H11F3N2O3S2/c1-25-13-7-5-11(6-8-13)15(10-20)21-24-26(22,23)14-4-2-3-12(9-14)16(17,18)19/h2-9H,1H3/b21-15+.
What are the key properties of [(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate?
[(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 400.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-(4-methylsulfanylphenyl)methylidene]amino] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 19362519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).