[(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate

C14H12ClNO3S — CID 131848798

IUPAC[(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C/c2cccc(Cl)c2)cc1
InChIInChI=1S/C14H12ClNO3S/c1-11-5-7-14(8-6-11)20(17,18)19-16-10-12-3-2-4-13(15)9-12/h2-10H,1H3/b16-10+
InChIKeyHKGFXYXRMFKIFE-MHWRWJLKSA-N
MW309.77 g/mol
LogP3.39
Rot. Bonds4

About [(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate

[(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate (PubChem CID 131848798) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is [(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate
PubChem CID131848798
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name[(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C/c2cccc(Cl)c2)cc1
InChIInChI=1S/C14H12ClNO3S/c1-11-5-7-14(8-6-11)20(17,18)19-16-10-12-3-2-4-13(15)9-12/h2-10H,1H3/b16-10+
InChIKeyHKGFXYXRMFKIFE-MHWRWJLKSA-N
XLogP3.39
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate (CID 131848798) is [(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C/c2cccc(Cl)c2)cc1.
What is the InChIKey of [(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate?
The InChIKey is HKGFXYXRMFKIFE-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-11-5-7-14(8-6-11)20(17,18)19-16-10-12-3-2-4-13(15)9-12/h2-10H,1H3/b16-10+.
What are the key properties of [(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate?
[(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate has a molecular weight of 309.77 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 131848798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).