1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile

C13H14FNO2S — CID 43519314

IUPAC1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile
SMILESN#CC1(S(=O)(=O)c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C13H14FNO2S/c14-11-4-6-12(7-5-11)18(16,17)13(10-15)8-2-1-3-9-13/h4-7H,1-3,8-9H2
InChIKeyBGEKJNGSQKQBAR-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.83
Rot. Bonds2

About 1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile

1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile (PubChem CID 43519314) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile
PubChem CID43519314
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Name1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile
SMILESN#CC1(S(=O)(=O)c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C13H14FNO2S/c14-11-4-6-12(7-5-11)18(16,17)13(10-15)8-2-1-3-9-13/h4-7H,1-3,8-9H2
InChIKeyBGEKJNGSQKQBAR-UHFFFAOYSA-N
XLogP2.83
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile (CID 43519314) is 1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile is N#CC1(S(=O)(=O)c2ccc(F)cc2)CCCCC1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile?
The InChIKey is BGEKJNGSQKQBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2S/c14-11-4-6-12(7-5-11)18(16,17)13(10-15)8-2-1-3-9-13/h4-7H,1-3,8-9H2.
What are the key properties of 1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile?
1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile has a molecular weight of 267.32 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43519314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).