3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile

C14H9ClFNO2S — CID 63379331

IUPAC3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H9ClFNO2S/c15-13-7-12(4-5-14(13)16)20(18,19)9-11-3-1-2-10(6-11)8-17/h1-7H,9H2
InChIKeyQCKOAVXYUJOOQS-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.32
Rot. Bonds3

About 3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile

3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile (PubChem CID 63379331) has the molecular formula C14H9ClFNO2S and a molecular weight of 309.75 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile
PubChem CID63379331
Molecular FormulaC14H9ClFNO2S
Molecular Weight309.75 g/mol
Exact Mass309.00
IUPAC Name3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H9ClFNO2S/c15-13-7-12(4-5-14(13)16)20(18,19)9-11-3-1-2-10(6-11)8-17/h1-7H,9H2
InChIKeyQCKOAVXYUJOOQS-UHFFFAOYSA-N
XLogP3.32
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367834
3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81192280
4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline
CID 103042395
3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile
CID 64692642
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
3-(thiophen-2-ylsulfonylmethyl)benzonitrile
CID 2819655
3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile
CID 64692867
1-[(4-chlorophenyl)sulfonylmethyl]-3-(trifluoromethyl)benzene
CID 2803725
3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 60731180
2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile
CID 103372439
3-[(2-amino-3-methylphenyl)sulfonylmethyl]benzonitrile
CID 81188599
N-(4-chlorophenyl)-1-(3-cyanophenyl)-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 60539973

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile (CID 63379331) is 3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile is N#Cc1cccc(CS(=O)(=O)c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile?
The InChIKey is QCKOAVXYUJOOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO2S/c15-13-7-12(4-5-14(13)16)20(18,19)9-11-3-1-2-10(6-11)8-17/h1-7H,9H2.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile?
3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile has a molecular weight of 309.75 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 63379331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).