(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile

C16H11Cl2NO4S — CID 68943109

IUPAC(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)cc1O)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2NO4S/c17-12-3-1-11(15(18)6-12)9-24(22,23)14(8-19)5-10-2-4-13(20)7-16(10)21/h1-7,20-21H,9H2/b14-5+
InChIKeyNJBHEOJJDFGAAG-LHHJGKSTSA-N
MW384.24 g/mol
LogP3.88
Rot. Bonds4

About (E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile

(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile (PubChem CID 68943109) has the molecular formula C16H11Cl2NO4S and a molecular weight of 384.24 g/mol. Its IUPAC name is (E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile
PubChem CID68943109
Molecular FormulaC16H11Cl2NO4S
Molecular Weight384.24 g/mol
Exact Mass382.98
IUPAC Name(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)cc1O)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2NO4S/c17-12-3-1-11(15(18)6-12)9-24(22,23)14(8-19)5-10-2-4-13(20)7-16(10)21/h1-7,20-21H,9H2/b14-5+
InChIKeyNJBHEOJJDFGAAG-LHHJGKSTSA-N
XLogP3.88
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile
CID 68946884
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 68949603
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 68949604
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 68940910
3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68944420
(E)-3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 25052503
3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68943895
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4-dimethylphenyl)prop-2-enenitrile
CID 68940920
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 68948574
(E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68946912
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 68944828
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile (CID 68943109) is (E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(O)cc1O)S(=O)(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile?
The InChIKey is NJBHEOJJDFGAAG-LHHJGKSTSA-N. The full InChI is InChI=1S/C16H11Cl2NO4S/c17-12-3-1-11(15(18)6-12)9-24(22,23)14(8-19)5-10-2-4-13(20)7-16(10)21/h1-7,20-21H,9H2/b14-5+.
What are the key properties of (E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile?
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile has a molecular weight of 384.24 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 68943109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).