(Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile

C17H13F2NO3S — CID 70239562

IUPAC(Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)S(=O)(=O)c2ccc(F)cc2F)cc(C)c1O
InChIInChI=1S/C17H13F2NO3S/c1-10-5-12(6-11(2)17(10)21)7-14(9-20)24(22,23)16-4-3-13(18)8-15(16)19/h3-8,21H,1-2H3/b14-7-
InChIKeyDQOXVBBZQKUFGL-AUWJEWJLSA-N
MW349.36 g/mol
LogP3.63
Rot. Bonds3

About (Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile

(Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile (PubChem CID 70239562) has the molecular formula C17H13F2NO3S and a molecular weight of 349.36 g/mol. Its IUPAC name is (Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
PubChem CID70239562
Molecular FormulaC17H13F2NO3S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name(Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)S(=O)(=O)c2ccc(F)cc2F)cc(C)c1O
InChIInChI=1S/C17H13F2NO3S/c1-10-5-12(6-11(2)17(10)21)7-14(9-20)24(22,23)16-4-3-13(18)8-15(16)19/h3-8,21H,1-2H3/b14-7-
InChIKeyDQOXVBBZQKUFGL-AUWJEWJLSA-N
XLogP3.63
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile (CID 70239562) is (Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile is Cc1cc(/C=C(/C#N)S(=O)(=O)c2ccc(F)cc2F)cc(C)c1O.
What is the InChIKey of (Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The InChIKey is DQOXVBBZQKUFGL-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H13F2NO3S/c1-10-5-12(6-11(2)17(10)21)7-14(9-20)24(22,23)16-4-3-13(18)8-15(16)19/h3-8,21H,1-2H3/b14-7-.
What are the key properties of (Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
(Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile has a molecular weight of 349.36 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 70239562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).