5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile

C12H11NO4S — CID 90795210

IUPAC5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile
SMILESCS(=O)(=O)C(C#N)=CC=Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H11NO4S/c1-18(16,17)10(8-13)4-2-3-9-5-6-11(14)12(15)7-9/h2-7,14-15H,1H3
InChIKeyHHLIUUANULQOHD-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.56
Rot. Bonds3

About 5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile

5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile (PubChem CID 90795210) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile
PubChem CID90795210
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile
SMILESCS(=O)(=O)C(C#N)=CC=Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H11NO4S/c1-18(16,17)10(8-13)4-2-3-9-5-6-11(14)12(15)7-9/h2-7,14-15H,1H3
InChIKeyHHLIUUANULQOHD-UHFFFAOYSA-N
XLogP1.56
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.56
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile?
The IUPAC name of 5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile (CID 90795210) is 5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile.
What is the SMILES notation for 5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile?
The canonical SMILES for 5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile is CS(=O)(=O)C(C#N)=CC=Cc1ccc(O)c(O)c1.
What is the InChIKey of 5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile?
The InChIKey is HHLIUUANULQOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c1-18(16,17)10(8-13)4-2-3-9-5-6-11(14)12(15)7-9/h2-7,14-15H,1H3.
What are the key properties of 5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile?
5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile has a molecular weight of 265.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydroxyphenyl)-2-methylsulfonylpenta-2,4-dienenitrile is sourced from PubChem (CID 90795210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).