[(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate

C15H12N2O3S — CID 6144711

IUPAC[(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(/C#N)c2ccccc2)cc1
InChIInChI=1S/C15H12N2O3S/c1-12-7-9-14(10-8-12)21(18,19)20-17-15(11-16)13-5-3-2-4-6-13/h2-10H,1H3/b17-15-
InChIKeyLMBCUZJGJVCPSD-ICFOKQHNSA-N
MW300.34 g/mol
LogP2.63
Rot. Bonds4

About [(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate

[(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate (PubChem CID 6144711) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is [(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate
PubChem CID6144711
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name[(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(/C#N)c2ccccc2)cc1
InChIInChI=1S/C15H12N2O3S/c1-12-7-9-14(10-8-12)21(18,19)20-17-15(11-16)13-5-3-2-4-6-13/h2-10H,1H3/b17-15-
InChIKeyLMBCUZJGJVCPSD-ICFOKQHNSA-N
XLogP2.63
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of [(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate (CID 6144711) is [(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C(/C#N)c2ccccc2)cc1.
What is the InChIKey of [(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is LMBCUZJGJVCPSD-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-12-7-9-14(10-8-12)21(18,19)20-17-15(11-16)13-5-3-2-4-6-13/h2-10H,1H3/b17-15-.
What are the key properties of [(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate?
[(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 300.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[cyano(phenyl)methylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 6144711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).