methyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate

C13H10F3NO4S — CID 11313592

IUPACmethyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C(F)(F)F)[C@@]1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10F3NO4S/c1-21-11(18)9-10(13(14,15)16)12(9,7-17)22(19,20)8-5-3-2-4-6-8/h2-6,9-10H,1H3/t9-,10+,12+/m1/s1
InChIKeyISLCJJBJISVFTC-SCVCMEIPSA-N
MW333.29 g/mol
LogP1.70
Rot. Bonds3

About methyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate

methyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 11313592) has the molecular formula C13H10F3NO4S and a molecular weight of 333.29 g/mol. Its IUPAC name is methyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate
PubChem CID11313592
Molecular FormulaC13H10F3NO4S
Molecular Weight333.29 g/mol
Exact Mass333.03
IUPAC Namemethyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C(F)(F)F)[C@@]1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10F3NO4S/c1-21-11(18)9-10(13(14,15)16)12(9,7-17)22(19,20)8-5-3-2-4-6-8/h2-6,9-10H,1H3/t9-,10+,12+/m1/s1
InChIKeyISLCJJBJISVFTC-SCVCMEIPSA-N
XLogP1.70
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-1-cyano-2-fluorocyclopropane-1-carboxylate
CID 134955507
cis-ethyl (1R,2R)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013127
cis-ethyl (1R,2R)-2-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013128
trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013129
trans-ethyl (1R,2S)-2-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013130
Methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 122208591
Methyl 1-(benzenesulfonyl)-2-ethenylcyclopropane-1-carboxylate
CID 13757806
Methyl 1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 399082
trans-methyl (1R,2S)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 11043430
cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 54577692
methyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate
CID 54577908
ethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate
CID 54577909

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate (CID 11313592) is methyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate is COC(=O)[C@H]1[C@H](C(F)(F)F)[C@@]1(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is ISLCJJBJISVFTC-SCVCMEIPSA-N. The full InChI is InChI=1S/C13H10F3NO4S/c1-21-11(18)9-10(13(14,15)16)12(9,7-17)22(19,20)8-5-3-2-4-6-8/h2-6,9-10H,1H3/t9-,10+,12+/m1/s1.
What are the key properties of methyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate?
methyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 333.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R)-2-(benzenesulfonyl)-2-cyano-3-(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 11313592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).