[(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate

C16H12ClNO3S — CID 18511187

IUPAC[(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C(=C/C#N)c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H12ClNO3S/c1-12-5-7-15(8-6-12)22(19,20)21-16(9-10-18)13-3-2-4-14(17)11-13/h2-9,11H,1H3/b16-9+
InChIKeyKSGDXAZZEKTEQU-CXUHLZMHSA-N
MW333.80 g/mol
LogP3.92
Rot. Bonds4

About [(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate

[(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate (PubChem CID 18511187) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is [(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate
PubChem CID18511187
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name[(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C(=C/C#N)c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H12ClNO3S/c1-12-5-7-15(8-6-12)22(19,20)21-16(9-10-18)13-3-2-4-14(17)11-13/h2-9,11H,1H3/b16-9+
InChIKeyKSGDXAZZEKTEQU-CXUHLZMHSA-N
XLogP3.92
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate
CID 11483807
4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid
CID 141132044
[2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate
CID 91253682
[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 171131934
1-(3-chlorophenyl)-2-diazo-2-(4-methylphenyl)sulfonylethanone
CID 54288059
(NE)-N-[(3-chlorophenyl)-phenylmethylidene]-4-methylbenzenesulfonamide
CID 134997731
[(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate
CID 131848798
[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 3695723
ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122220841
1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate
CID 102213443
[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate
CID 126048871
[1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16572948

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate (CID 18511187) is [(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/C(=C/C#N)c2cccc(Cl)c2)cc1.
What is the InChIKey of [(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate?
The InChIKey is KSGDXAZZEKTEQU-CXUHLZMHSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c1-12-5-7-15(8-6-12)22(19,20)21-16(9-10-18)13-3-2-4-14(17)11-13/h2-9,11H,1H3/b16-9+.
What are the key properties of [(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate?
[(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate has a molecular weight of 333.80 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 18511187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).