methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate

C13H13ClFNO5S — CID 168672954

IUPACmethyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(N2CC(CS(=O)(=O)Cl)CC2=O)ccc1F
InChIInChI=1S/C13H13ClFNO5S/c1-21-13(18)10-5-9(2-3-11(10)15)16-6-8(4-12(16)17)7-22(14,19)20/h2-3,5,8H,4,6-7H2,1H3
InChIKeyBUTFDIXXECLEBS-UHFFFAOYSA-N
MW349.77 g/mol
LogP1.53
Rot. Bonds4

About methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate

methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate (PubChem CID 168672954) has the molecular formula C13H13ClFNO5S and a molecular weight of 349.77 g/mol. Its IUPAC name is methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate
PubChem CID168672954
Molecular FormulaC13H13ClFNO5S
Molecular Weight349.77 g/mol
Exact Mass349.02
IUPAC Namemethyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(N2CC(CS(=O)(=O)Cl)CC2=O)ccc1F
InChIInChI=1S/C13H13ClFNO5S/c1-21-13(18)10-5-9(2-3-11(10)15)16-6-8(4-12(16)17)7-22(14,19)20/h2-3,5,8H,4,6-7H2,1H3
InChIKeyBUTFDIXXECLEBS-UHFFFAOYSA-N
XLogP1.53
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708416
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670042
methyl 2-chloro-5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662286
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168705090
[1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673237
[1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673111
ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168672815
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673985
methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
CID 168681036
[1-(3-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673108
methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate
CID 168672958
[1-(2-fluoro-6-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673174

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate (CID 168672954) is methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate is COC(=O)c1cc(N2CC(CS(=O)(=O)Cl)CC2=O)ccc1F.
What is the InChIKey of methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate?
The InChIKey is BUTFDIXXECLEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO5S/c1-21-13(18)10-5-9(2-3-11(10)15)16-6-8(4-12(16)17)7-22(14,19)20/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate?
methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate has a molecular weight of 349.77 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate is sourced from PubChem (CID 168672954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).