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

C13H13F3O4S — CID 54577909

IUPACethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(F)(F)F)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13F3O4S/c1-2-20-12(17)9-10(13(14,15)16)11(9)21(18,19)8-6-4-3-5-7-8/h3-7,9-11H,2H2,1H3/t9-,10-,11-/m0/s1
InChIKeyGMPYXLAPPILENV-DCAQKATOSA-N
MW322.30 g/mol
LogP2.20
Rot. Bonds4

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

ethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 54577909) has the molecular formula C13H13F3O4S and a molecular weight of 322.30 g/mol. Its IUPAC name is ethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate
PubChem CID54577909
Molecular FormulaC13H13F3O4S
Molecular Weight322.30 g/mol
Exact Mass322.05
IUPAC Nameethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(F)(F)F)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13F3O4S/c1-2-20-12(17)9-10(13(14,15)16)11(9)21(18,19)8-6-4-3-5-7-8/h3-7,9-11H,2H2,1H3/t9-,10-,11-/m0/s1
InChIKeyGMPYXLAPPILENV-DCAQKATOSA-N
XLogP2.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate (CID 54577909) is ethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate is CCOC(=O)[C@H]1[C@H](C(F)(F)F)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is GMPYXLAPPILENV-DCAQKATOSA-N. The full InChI is InChI=1S/C13H13F3O4S/c1-2-20-12(17)9-10(13(14,15)16)11(9)21(18,19)8-6-4-3-5-7-8/h3-7,9-11H,2H2,1H3/t9-,10-,11-/m0/s1.
What are the key properties of ethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate?
ethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 322.30 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54577909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).