(E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile

C15H11NO4S — CID 978069

IUPAC(E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c(O)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H11NO4S/c16-10-13(8-11-6-7-14(17)15(18)9-11)21(19,20)12-4-2-1-3-5-12/h1-9,17-18H/b13-8+
InChIKeyBNVARJNOGSWBHN-MDWZMJQESA-N
MW301.32 g/mol
LogP2.44
Rot. Bonds3

About (E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile (PubChem CID 978069) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
PubChem CID978069
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name(E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c(O)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H11NO4S/c16-10-13(8-11-6-7-14(17)15(18)9-11)21(19,20)12-4-2-1-3-5-12/h1-9,17-18H/b13-8+
InChIKeyBNVARJNOGSWBHN-MDWZMJQESA-N
XLogP2.44
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile (CID 978069) is (E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(O)c(O)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
The InChIKey is BNVARJNOGSWBHN-MDWZMJQESA-N. The full InChI is InChI=1S/C15H11NO4S/c16-10-13(8-11-6-7-14(17)15(18)9-11)21(19,20)12-4-2-1-3-5-12/h1-9,17-18H/b13-8+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile has a molecular weight of 301.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 978069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).