ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate

C13H13F2NO5S — CID 168713737

IUPACethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1cc(F)ccc1N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C13H13F2NO5S/c1-2-21-13(18)10-5-8(14)3-4-11(10)16-7-9(6-12(16)17)22(15,19)20/h3-5,9H,2,6-7H2,1H3
InChIKeyPGNMCDDMRAUPKN-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.41
Rot. Bonds4

About ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate

ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 168713737) has the molecular formula C13H13F2NO5S and a molecular weight of 333.31 g/mol. Its IUPAC name is ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
PubChem CID168713737
Molecular FormulaC13H13F2NO5S
Molecular Weight333.31 g/mol
Exact Mass333.05
IUPAC Nameethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1cc(F)ccc1N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C13H13F2NO5S/c1-2-21-13(18)10-5-8(14)3-4-11(10)16-7-9(6-12(16)17)22(15,19)20/h3-5,9H,2,6-7H2,1H3
InChIKeyPGNMCDDMRAUPKN-UHFFFAOYSA-N
XLogP1.41
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-6-methylpyridine-3-carboxylate
CID 168713761
methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713921
1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713791
ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874002
1-(4-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717376
methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713930
2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715301
ethyl 3-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)thiophene-2-carboxylate
CID 168711221
ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669823
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279
1-(3-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714278
2,4-difluoro-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715965

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate (CID 168713737) is ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate is CCOC(=O)c1cc(F)ccc1N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is PGNMCDDMRAUPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO5S/c1-2-21-13(18)10-5-8(14)3-4-11(10)16-7-9(6-12(16)17)22(15,19)20/h3-5,9H,2,6-7H2,1H3.
What are the key properties of ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate?
ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 333.31 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168713737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).