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

C16H11Cl2NO3S — CID 68946884

IUPAC2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1O)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2NO3S/c17-13-6-5-12(15(18)8-13)10-23(21,22)14(9-19)7-11-3-1-2-4-16(11)20/h1-8,20H,10H2
InChIKeyIYAQEENXBWJNRH-UHFFFAOYSA-N
MW368.24 g/mol
LogP4.18
Rot. Bonds4

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

2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile (PubChem CID 68946884) has the molecular formula C16H11Cl2NO3S and a molecular weight of 368.24 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile
PubChem CID68946884
Molecular FormulaC16H11Cl2NO3S
Molecular Weight368.24 g/mol
Exact Mass366.98
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1O)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2NO3S/c17-13-6-5-12(15(18)8-13)10-23(21,22)14(9-19)7-11-3-1-2-4-16(11)20/h1-8,20H,10H2
InChIKeyIYAQEENXBWJNRH-UHFFFAOYSA-N
XLogP4.18
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 54.18
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

(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile
CID 68943109
3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68943895
(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
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
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 68948574
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 68940910
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4-dimethylphenyl)prop-2-enenitrile
CID 68940920
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 68944828
(E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68946912
(E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile
CID 68942208

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile (CID 68946884) is 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile is N#CC(=Cc1ccccc1O)S(=O)(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is IYAQEENXBWJNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO3S/c17-13-6-5-12(15(18)8-13)10-23(21,22)14(9-19)7-11-3-1-2-4-16(11)20/h1-8,20H,10H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile?
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 368.24 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 68946884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).