(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile

C17H14FNO3S — CID 22000595

IUPAC(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2)cc(C)c1O
InChIInChI=1S/C17H14FNO3S/c1-11-7-13(8-12(2)17(11)20)9-16(10-19)23(21,22)15-5-3-14(18)4-6-15/h3-9,20H,1-2H3/b16-9+
InChIKeyNCXZPAKWTRNSHO-CXUHLZMHSA-N
MW331.37 g/mol
LogP3.49
Rot. Bonds3

About (E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile

(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile (PubChem CID 22000595) has the molecular formula C17H14FNO3S and a molecular weight of 331.37 g/mol. Its IUPAC name is (E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
PubChem CID22000595
Molecular FormulaC17H14FNO3S
Molecular Weight331.37 g/mol
Exact Mass331.07
IUPAC Name(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2)cc(C)c1O
InChIInChI=1S/C17H14FNO3S/c1-11-7-13(8-12(2)17(11)20)9-16(10-19)23(21,22)15-5-3-14(18)4-6-15/h3-9,20H,1-2H3/b16-9+
InChIKeyNCXZPAKWTRNSHO-CXUHLZMHSA-N
XLogP3.49
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.49
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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Related Compounds

(Z)-2-(2,4-difluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 70239562
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3548179
(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile
CID 11259214
(Z)-2-(4-fluorophenyl)sulfonyl-3-thiophen-3-ylprop-2-enenitrile
CID 2479212
(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 22000602
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile
CID 2677666
3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4797171
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 69417614

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile (CID 22000595) is (E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2)cc(C)c1O.
What is the InChIKey of (E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The InChIKey is NCXZPAKWTRNSHO-CXUHLZMHSA-N. The full InChI is InChI=1S/C17H14FNO3S/c1-11-7-13(8-12(2)17(11)20)9-16(10-19)23(21,22)15-5-3-14(18)4-6-15/h3-9,20H,1-2H3/b16-9+.
What are the key properties of (E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile has a molecular weight of 331.37 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 22000595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).