2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile

C16H10ClF2NO3S — CID 3448024

IUPAC2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OC(F)F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClF2NO3S/c17-12-5-7-13(8-6-12)24(21,22)14(10-20)9-11-3-1-2-4-15(11)23-16(18)19/h1-9,16H
InChIKeyXPKMJUALCKKCOP-UHFFFAOYSA-N
MW369.78 g/mol
LogP4.28
Rot. Bonds5

About 2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile

2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile (PubChem CID 3448024) has the molecular formula C16H10ClF2NO3S and a molecular weight of 369.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
PubChem CID3448024
Molecular FormulaC16H10ClF2NO3S
Molecular Weight369.78 g/mol
Exact Mass369.00
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OC(F)F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClF2NO3S/c17-12-5-7-13(8-6-12)24(21,22)14(10-20)9-11-3-1-2-4-15(11)23-16(18)19/h1-9,16H
InChIKeyXPKMJUALCKKCOP-UHFFFAOYSA-N
XLogP4.28
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 54.28
H-Bond Donors ≤ 50
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 2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile (CID 3448024) is 2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile is N#CC(=Cc1ccccc1OC(F)F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile?
The InChIKey is XPKMJUALCKKCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2NO3S/c17-12-5-7-13(8-6-12)24(21,22)14(10-20)9-11-3-1-2-4-15(11)23-16(18)19/h1-9,16H.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile?
2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile has a molecular weight of 369.78 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 3448024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).