[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate

C16H10N2O3S — CID 22899744

IUPAC[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate
SMILESN#CC(C#N)=Cc1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H10N2O3S/c17-11-14(12-18)10-13-6-8-15(9-7-13)21-22(19,20)16-4-2-1-3-5-16/h1-10H
InChIKeyMBMVEWNWZDBEET-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.88
Rot. Bonds4

About [4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate

[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate (PubChem CID 22899744) has the molecular formula C16H10N2O3S and a molecular weight of 310.33 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate
PubChem CID22899744
Molecular FormulaC16H10N2O3S
Molecular Weight310.33 g/mol
Exact Mass310.04
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate
SMILESN#CC(C#N)=Cc1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H10N2O3S/c17-11-14(12-18)10-13-6-8-15(9-7-13)21-22(19,20)16-4-2-1-3-5-16/h1-10H
InChIKeyMBMVEWNWZDBEET-UHFFFAOYSA-N
XLogP2.88
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', '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-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate
CID 126072028
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
CID 50871486
[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126075966
[4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate
CID 88588582
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] benzenesulfonate
CID 126073226
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
[4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate
CID 19219363
[3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate
CID 22899706
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
[4-[(Z)-1-cyano-2-phenylethenyl]phenyl] sulfamate
CID 23508524
phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate
CID 168544232
[[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate
CID 87298311

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate (CID 22899744) is [4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate is N#CC(C#N)=Cc1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate?
The InChIKey is MBMVEWNWZDBEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3S/c17-11-14(12-18)10-13-6-8-15(9-7-13)21-22(19,20)16-4-2-1-3-5-16/h1-10H.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate?
[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate has a molecular weight of 310.33 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate is sourced from PubChem (CID 22899744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).