3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile

C14H8ClF2NO2S — CID 158690266

IUPAC3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile
SMILESN#Cc1cc(Cl)cc(S(=O)(=O)Cc2ccc(F)cc2F)c1
InChIInChI=1S/C14H8ClF2NO2S/c15-11-3-9(7-18)4-13(5-11)21(19,20)8-10-1-2-12(16)6-14(10)17/h1-6H,8H2
InChIKeyIYAMSQIRSGDYSY-UHFFFAOYSA-N
MW327.74 g/mol
LogP3.46
Rot. Bonds3

About 3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile

3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile (PubChem CID 158690266) has the molecular formula C14H8ClF2NO2S and a molecular weight of 327.74 g/mol. Its IUPAC name is 3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile
PubChem CID158690266
Molecular FormulaC14H8ClF2NO2S
Molecular Weight327.74 g/mol
Exact Mass326.99
IUPAC Name3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile
SMILESN#Cc1cc(Cl)cc(S(=O)(=O)Cc2ccc(F)cc2F)c1
InChIInChI=1S/C14H8ClF2NO2S/c15-11-3-9(7-18)4-13(5-11)21(19,20)8-10-1-2-12(16)6-14(10)17/h1-6H,8H2
InChIKeyIYAMSQIRSGDYSY-UHFFFAOYSA-N
XLogP3.46
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile?
The IUPAC name of 3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile (CID 158690266) is 3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile?
The canonical SMILES for 3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile is N#Cc1cc(Cl)cc(S(=O)(=O)Cc2ccc(F)cc2F)c1.
What is the InChIKey of 3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile?
The InChIKey is IYAMSQIRSGDYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2NO2S/c15-11-3-9(7-18)4-13(5-11)21(19,20)8-10-1-2-12(16)6-14(10)17/h1-6H,8H2.
What are the key properties of 3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile?
3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile has a molecular weight of 327.74 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile is sourced from PubChem (CID 158690266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).