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

C13H13F3O4S — CID 54577692

IUPACcis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H13F3O4S/c1-2-20-11(17)12(8-10(12)13(14,15)16)21(18,19)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-,12-/m1/s1
InChIKeyZKAWEMJRKMYRJK-ZYHUDNBSSA-N
MW322.30 g/mol
LogP2.34
Rot. Bonds4

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

cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 54577692) has the molecular formula C13H13F3O4S and a molecular weight of 322.30 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate
PubChem CID54577692
Molecular FormulaC13H13F3O4S
Molecular Weight322.30 g/mol
Exact Mass322.05
IUPAC Namecis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H13F3O4S/c1-2-20-11(17)12(8-10(12)13(14,15)16)21(18,19)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-,12-/m1/s1
InChIKeyZKAWEMJRKMYRJK-ZYHUDNBSSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate
CID 134872793
trans-ethyl (1S,2R)-1-benzamido-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 70700365
cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 99999029
methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 122208591
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl 4-(benzenesulfonyl)-1-benzylpiperidin-1-ium-4-carboxylate
CID 7081642
ethyl 1-propanoyl-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 134469495
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate
CID 15685356
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]octan-1-one
CID 102122716
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one
CID 102122715
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate (CID 54577692) is cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]1C(F)(F)F.
What is the InChIKey of cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is ZKAWEMJRKMYRJK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H13F3O4S/c1-2-20-11(17)12(8-10(12)13(14,15)16)21(18,19)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-,12-/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate?
cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 322.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54577692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).