3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile

C11H11ClFNO2S — CID 64690807

IUPAC3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile
SMILESCCC(CC#N)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNO2S/c1-2-8(5-6-14)17(15,16)9-3-4-11(13)10(12)7-9/h3-4,7-8H,2,5H2,1H3
InChIKeyFRXAFGLTOGYOPX-UHFFFAOYSA-N
MW275.73 g/mol
LogP2.95
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile

3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile (PubChem CID 64690807) has the molecular formula C11H11ClFNO2S and a molecular weight of 275.73 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile
PubChem CID64690807
Molecular FormulaC11H11ClFNO2S
Molecular Weight275.73 g/mol
Exact Mass275.02
IUPAC Name3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile
SMILESCCC(CC#N)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNO2S/c1-2-8(5-6-14)17(15,16)9-3-4-11(13)10(12)7-9/h3-4,7-8H,2,5H2,1H3
InChIKeyFRXAFGLTOGYOPX-UHFFFAOYSA-N
XLogP2.95
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethylphenyl)sulfonylpentanenitrile
CID 64691790
2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile
CID 55208345
1-(3-chloro-4-fluorophenyl)sulfonylethanethiol
CID 147177623
3-(3-chloro-4-fluorophenyl)butanenitrile
CID 83637580
1-(3-chloro-4-fluorophenyl)sulfonylbutan-2-amine
CID 64673553
3-chloro-N-[(1R)-1-cyanoethyl]-4-fluorobenzenesulfonamide
CID 97061579
3-chloro-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 697776
3-(3-chloro-4-fluorophenyl)sulfonyl-N-methylbutan-2-amine
CID 64673551
2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile
CID 103372439
3-(6-chloronaphthalen-2-yl)sulfonylpentan-1-amine
CID 90863249
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 9349041
3-chloro-4-fluoro-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 3821518

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile (CID 64690807) is 3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile is CCC(CC#N)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile?
The InChIKey is FRXAFGLTOGYOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO2S/c1-2-8(5-6-14)17(15,16)9-3-4-11(13)10(12)7-9/h3-4,7-8H,2,5H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile?
3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile has a molecular weight of 275.73 g/mol, XLogP of 2.95, 4 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)sulfonylpentanenitrile is sourced from PubChem (CID 64690807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).