fluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate

C12H13FO4S — CID 174984916

IUPACfluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate
SMILESCCC1(C(=O)OF)CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13FO4S/c1-2-12(11(14)17-13)8-10(12)18(15,16)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyYFSPCFRLQWSEMV-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.06
Rot. Bonds4

About fluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate

fluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate (PubChem CID 174984916) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is fluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namefluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate
PubChem CID174984916
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Namefluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate
SMILESCCC1(C(=O)OF)CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13FO4S/c1-2-12(11(14)17-13)8-10(12)18(15,16)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyYFSPCFRLQWSEMV-UHFFFAOYSA-N
XLogP2.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of fluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate?
The IUPAC name of fluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate (CID 174984916) is fluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate.
What is the SMILES notation for fluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate?
The canonical SMILES for fluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate is CCC1(C(=O)OF)CC1S(=O)(=O)c1ccccc1.
What is the InChIKey of fluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate?
The InChIKey is YFSPCFRLQWSEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4S/c1-2-12(11(14)17-13)8-10(12)18(15,16)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of fluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate?
fluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-(benzenesulfonyl)-1-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 174984916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).