1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile

C13H14FNO2S — CID 64997986

IUPAC1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile
SMILESCC1(C)CC(C#N)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C13H14FNO2S/c1-12(2)7-13(8-12,9-15)18(16,17)11-5-3-10(14)4-6-11/h3-6H,7-8H2,1-2H3
InChIKeyKZVBSTAJAXXATA-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.68
Rot. Bonds2

About 1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile

1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile (PubChem CID 64997986) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile
PubChem CID64997986
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Name1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile
SMILESCC1(C)CC(C#N)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C13H14FNO2S/c1-12(2)7-13(8-12,9-15)18(16,17)11-5-3-10(14)4-6-11/h3-6H,7-8H2,1-2H3
InChIKeyKZVBSTAJAXXATA-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-Fluorophenyl)sulfonyl]propanenitrile
CID 4739600
3-((2-Fluorophenyl)sulfonyl)propanenitrile
CID 594342
4-(4-Fluorophenyl)sulfonylbutanenitrile
CID 64691387
trans-(1R,2S)-1-(benzenesulfonyl)-2-fluorocyclopropane-1-carbonitrile
CID 134860820
trans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
CID 139180832
5,5-Difluoro-5-(phenylsulfonyl)pentanenitrile
CID 163297692
4-(Benzenesulfonyl)-4-ethenylheptanedinitrile
CID 12187668
cis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile
CID 122208593
1-Fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene
CID 59253189
5-Ethylsulfonyl-2-fluorobenzonitrile
CID 68565068
2-(2-Fluoro-4-methylsulfonylphenyl)acetonitrile
CID 84782699
4-Ethylsulfonyl-2-fluorobenzonitrile
CID 142394892

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile (CID 64997986) is 1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile is CC1(C)CC(C#N)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile?
The InChIKey is KZVBSTAJAXXATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2S/c1-12(2)7-13(8-12,9-15)18(16,17)11-5-3-10(14)4-6-11/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile?
1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile has a molecular weight of 267.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64997986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).