[(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate

C17H15NO3S — CID 11483807

IUPAC[(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(/C(=C\C#N)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H15NO3S/c1-13-3-7-15(8-4-13)17(11-12-18)21-22(19,20)16-9-5-14(2)6-10-16/h3-11H,1-2H3/b17-11+
InChIKeyJCAUCOINLPFDBT-GZTJUZNOSA-N
MW313.38 g/mol
LogP3.57
Rot. Bonds4

About [(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate

[(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate (PubChem CID 11483807) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is [(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate
PubChem CID11483807
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name[(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(/C(=C\C#N)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H15NO3S/c1-13-3-7-15(8-4-13)17(11-12-18)21-22(19,20)16-9-5-14(2)6-10-16/h3-11H,1-2H3/b17-11+
InChIKeyJCAUCOINLPFDBT-GZTJUZNOSA-N
XLogP3.57
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.57
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

4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid
CID 141132044
[(E)-1-(3-chlorophenyl)-2-cyanoethenyl] 4-methylbenzenesulfonate
CID 18511187
[2-cyano-1-[4-(morpholin-4-ylmethyl)phenyl]ethenyl] 4-methylbenzenesulfonate
CID 91253682
ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122220841
ethyl (Z)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122220839
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
(Z)-3-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6604905
[amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride
CID 171129957
(Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile
CID 167052408
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 102497085

Frequently Asked Questions

What is the IUPAC name of [(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate (CID 11483807) is [(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate is Cc1ccc(/C(=C\C#N)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate?
The InChIKey is JCAUCOINLPFDBT-GZTJUZNOSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-13-3-7-15(8-4-13)17(11-12-18)21-22(19,20)16-9-5-14(2)6-10-16/h3-11H,1-2H3/b17-11+.
What are the key properties of [(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate?
[(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate has a molecular weight of 313.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11483807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).