methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate

C13H15FO4S — CID 157476591

IUPACmethyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CCS(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C13H15FO4S/c1-18-12(15)13(6-7-13)8-9-19(16,17)11-5-3-2-4-10(11)14/h2-5H,6-9H2,1H3
InChIKeyBVQXJTYQUSHUMH-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.94
Rot. Bonds5

About methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate

methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate (PubChem CID 157476591) has the molecular formula C13H15FO4S and a molecular weight of 286.32 g/mol. Its IUPAC name is methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate
PubChem CID157476591
Molecular FormulaC13H15FO4S
Molecular Weight286.32 g/mol
Exact Mass286.07
IUPAC Namemethyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CCS(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C13H15FO4S/c1-18-12(15)13(6-7-13)8-9-19(16,17)11-5-3-2-4-10(11)14/h2-5H,6-9H2,1H3
InChIKeyBVQXJTYQUSHUMH-UHFFFAOYSA-N
XLogP1.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate (CID 157476591) is methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate is COC(=O)C1(CCS(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate?
The InChIKey is BVQXJTYQUSHUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4S/c1-18-12(15)13(6-7-13)8-9-19(16,17)11-5-3-2-4-10(11)14/h2-5H,6-9H2,1H3.
What are the key properties of methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate?
methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate has a molecular weight of 286.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 157476591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).