methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate

C12H11ClFNO5S — CID 168713921

IUPACmethyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H11ClFNO5S/c1-20-12(17)9-4-7(13)2-3-10(9)15-6-8(5-11(15)16)21(14,18)19/h2-4,8H,5-6H2,1H3
InChIKeyLWJIVLNGUYUOND-UHFFFAOYSA-N
MW335.74 g/mol
LogP1.53
Rot. Bonds3

About methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate

methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 168713921) has the molecular formula C12H11ClFNO5S and a molecular weight of 335.74 g/mol. Its IUPAC name is methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
PubChem CID168713921
Molecular FormulaC12H11ClFNO5S
Molecular Weight335.74 g/mol
Exact Mass335.00
IUPAC Namemethyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H11ClFNO5S/c1-20-12(17)9-4-7(13)2-3-10(9)15-6-8(5-11(15)16)21(14,18)19/h2-4,8H,5-6H2,1H3
InChIKeyLWJIVLNGUYUOND-UHFFFAOYSA-N
XLogP1.53
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717278
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713930
ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713737
methyl 5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)furan-2-carboxylate
CID 168713987
methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717592
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoate
CID 168507337
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
CID 168659485
5-oxo-1-(2,4,5-trichlorophenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715174
1-(4-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714044
1-(4-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711676
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715207

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate (CID 168713921) is methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate is COC(=O)c1cc(Cl)ccc1N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is LWJIVLNGUYUOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO5S/c1-20-12(17)9-4-7(13)2-3-10(9)15-6-8(5-11(15)16)21(14,18)19/h2-4,8H,5-6H2,1H3.
What are the key properties of methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate?
methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 335.74 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168713921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).