cis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate

C20H21FO5S — CID 162477283

IUPACcis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]1(COS(=O)(=O)c1ccc(C)cc1)c1cccc(F)c1
InChIInChI=1S/C20H21FO5S/c1-3-25-19(22)18-12-20(18,15-5-4-6-16(21)11-15)13-26-27(23,24)17-9-7-14(2)8-10-17/h4-11,18H,3,12-13H2,1-2H3/t18-,20+/m0/s1
InChIKeyLNZQGMGCHVCFEM-AZUAARDMSA-N
MW392.45 g/mol
LogP3.36
Rot. Bonds7

About cis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate

cis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate (PubChem CID 162477283) has the molecular formula C20H21FO5S and a molecular weight of 392.45 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate
PubChem CID162477283
Molecular FormulaC20H21FO5S
Molecular Weight392.45 g/mol
Exact Mass392.11
IUPAC Namecis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]1(COS(=O)(=O)c1ccc(C)cc1)c1cccc(F)c1
InChIInChI=1S/C20H21FO5S/c1-3-25-19(22)18-12-20(18,15-5-4-6-16(21)11-15)13-26-27(23,24)17-9-7-14(2)8-10-17/h4-11,18H,3,12-13H2,1-2H3/t18-,20+/m0/s1
InChIKeyLNZQGMGCHVCFEM-AZUAARDMSA-N
XLogP3.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate
CID 167425239
ethyl 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylate;3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 159904167
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306
ethyl 3-fluorobenzenesulfonate
CID 15066297
ethyl 2-[[1-(3-fluorophenyl)cyclopropyl]amino]-2-oxoacetate
CID 110481889
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124746247
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
cis-(1R,2S)-2-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 57388409
ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate
CID 167883473
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate (CID 162477283) is cis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@@]1(COS(=O)(=O)c1ccc(C)cc1)c1cccc(F)c1.
What is the InChIKey of cis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate?
The InChIKey is LNZQGMGCHVCFEM-AZUAARDMSA-N. The full InChI is InChI=1S/C20H21FO5S/c1-3-25-19(22)18-12-20(18,15-5-4-6-16(21)11-15)13-26-27(23,24)17-9-7-14(2)8-10-17/h4-11,18H,3,12-13H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate?
cis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 162477283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).