(E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile

C18H12N2O6S — CID 5329270

IUPAC(E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c(O)c1)S(=O)(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H12N2O6S/c19-9-13(5-11-1-3-15(21)17(23)7-11)27(25,26)14(10-20)6-12-2-4-16(22)18(24)8-12/h1-8,21-24H/b13-5+,14-6+
InChIKeyJMRYQFOYVAUPPK-ACFHMISVSA-N
MW384.37 g/mol
LogP2.35
Rot. Bonds4

About (E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile

(E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile (PubChem CID 5329270) has the molecular formula C18H12N2O6S and a molecular weight of 384.37 g/mol. Its IUPAC name is (E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
PubChem CID5329270
Molecular FormulaC18H12N2O6S
Molecular Weight384.37 g/mol
Exact Mass384.04
IUPAC Name(E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c(O)c1)S(=O)(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H12N2O6S/c19-9-13(5-11-1-3-15(21)17(23)7-11)27(25,26)14(10-20)6-12-2-4-16(22)18(24)8-12/h1-8,21-24H/b13-5+,14-6+
InChIKeyJMRYQFOYVAUPPK-ACFHMISVSA-N
XLogP2.35
TPSA162.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile (CID 5329270) is (E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(O)c(O)c1)S(=O)(=O)/C(C#N)=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The InChIKey is JMRYQFOYVAUPPK-ACFHMISVSA-N. The full InChI is InChI=1S/C18H12N2O6S/c19-9-13(5-11-1-3-15(21)17(23)7-11)27(25,26)14(10-20)6-12-2-4-16(22)18(24)8-12/h1-8,21-24H/b13-5+,14-6+.
What are the key properties of (E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
(E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile has a molecular weight of 384.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-1-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-3-(3,4-dihydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 5329270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).