ethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate

C12H13FO4S — CID 139417195

IUPACethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13FO4S/c1-2-17-11(14)10-8-12(10,13)18(15,16)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyLDHJYHRMLIOQFS-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.71
Rot. Bonds4

About ethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate

ethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate (PubChem CID 139417195) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
PubChem CID139417195
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Nameethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13FO4S/c1-2-17-11(14)10-8-12(10,13)18(15,16)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyLDHJYHRMLIOQFS-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate (CID 139417195) is ethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate is CCOC(=O)C1CC1(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate?
The InChIKey is LDHJYHRMLIOQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4S/c1-2-17-11(14)10-8-12(10,13)18(15,16)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate?
ethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 139417195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).