trans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile

C11H8F3NO2S — CID 139180832

IUPACtrans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)9-6-10(9,7-15)18(16,17)8-4-2-1-3-5-8/h1-5,9H,6H2/t9-,10+/m1/s1
InChIKeyPHZMSAFMKMZGEM-ZJUUUORDSA-N
MW275.25 g/mol
LogP2.30
Rot. Bonds2

About trans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile

trans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile (PubChem CID 139180832) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is trans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
PubChem CID139180832
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Nametrans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)9-6-10(9,7-15)18(16,17)8-4-2-1-3-5-8/h1-5,9H,6H2/t9-,10+/m1/s1
InChIKeyPHZMSAFMKMZGEM-ZJUUUORDSA-N
XLogP2.30
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Phenylsulphonyl)propiononitrile
CID 82413
4-(Trifluoromethylsulphonyl)benzonitrile
CID 2777824
3-[(4-Fluorophenyl)sulfonyl]propanenitrile
CID 4739600
3-((2-Fluorophenyl)sulfonyl)propanenitrile
CID 594342
2-(Benzenesulfonyl)-2-fluoroacetonitrile
CID 54279092
3-(Trifluoromethylsulphonyl)benzonitrile
CID 97109532
4-(Benzenesulfonyl)butanenitrile
CID 9548462
3-(Trifluoromethylsulfonyl)phenylacetonitrile
CID 121233920
4-(4-Fluorophenyl)sulfonylbutanenitrile
CID 64691387
trans-(1R,2S)-1-(benzenesulfonyl)-2-fluorocyclopropane-1-carbonitrile
CID 134860820
((1,1-Difluoro-2,3-dimethylbutyl)sulfonyl)benzene
CID 163297663
5,5-Difluoro-5-(phenylsulfonyl)pentanenitrile
CID 163297692

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The IUPAC name of trans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile (CID 139180832) is trans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile is N#C[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]1C(F)(F)F.
What is the InChIKey of trans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The InChIKey is PHZMSAFMKMZGEM-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c12-11(13,14)9-6-10(9,7-15)18(16,17)8-4-2-1-3-5-8/h1-5,9H,6H2/t9-,10+/m1/s1.
What are the key properties of trans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
trans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile has a molecular weight of 275.25 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 139180832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).