cis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile

C11H9F2NO2S — CID 122208593

IUPACcis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]1C(F)F
InChIInChI=1S/C11H9F2NO2S/c12-10(13)9-6-11(9,7-14)17(15,16)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,11-/m0/s1
InChIKeyWZRQGCPXBJKJDI-ONGXEEELSA-N
MW257.26 g/mol
LogP2.01
Rot. Bonds3

About cis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile

cis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile (PubChem CID 122208593) has the molecular formula C11H9F2NO2S and a molecular weight of 257.26 g/mol. Its IUPAC name is cis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile
PubChem CID122208593
Molecular FormulaC11H9F2NO2S
Molecular Weight257.26 g/mol
Exact Mass257.03
IUPAC Namecis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]1C(F)F
InChIInChI=1S/C11H9F2NO2S/c12-10(13)9-6-11(9,7-14)17(15,16)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,11-/m0/s1
InChIKeyWZRQGCPXBJKJDI-ONGXEEELSA-N
XLogP2.01
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile?
The IUPAC name of cis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile (CID 122208593) is cis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile is N#C[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]1C(F)F.
What is the InChIKey of cis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile?
The InChIKey is WZRQGCPXBJKJDI-ONGXEEELSA-N. The full InChI is InChI=1S/C11H9F2NO2S/c12-10(13)9-6-11(9,7-14)17(15,16)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,11-/m0/s1.
What are the key properties of cis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile?
cis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile has a molecular weight of 257.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 122208593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).