4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid

C13H14FNO6S — CID 168675646

IUPAC4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid
SMILESCOc1cc(N2CC(CS(=O)(=O)F)CC2=O)ccc1C(=O)O
InChIInChI=1S/C13H14FNO6S/c1-21-11-5-9(2-3-10(11)13(17)18)15-6-8(4-12(15)16)7-22(14,19)20/h2-3,5,8H,4,6-7H2,1H3,(H,17,18)
InChIKeyWVICUOMJAMZGDA-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.05
Rot. Bonds5

About 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid

4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid (PubChem CID 168675646) has the molecular formula C13H14FNO6S and a molecular weight of 331.32 g/mol. Its IUPAC name is 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid
PubChem CID168675646
Molecular FormulaC13H14FNO6S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Name4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid
SMILESCOc1cc(N2CC(CS(=O)(=O)F)CC2=O)ccc1C(=O)O
InChIInChI=1S/C13H14FNO6S/c1-21-11-5-9(2-3-10(11)13(17)18)15-6-8(4-12(15)16)7-22(14,19)20/h2-3,5,8H,4,6-7H2,1H3,(H,17,18)
InChIKeyWVICUOMJAMZGDA-UHFFFAOYSA-N
XLogP1.05
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675707
2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168708541
[1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676012
[1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675238
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009
methyl 3-[4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]phenyl]propanoate
CID 168675500
[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675862
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
CID 168666715
4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168681151
[1-(2,3-dimethylquinoxalin-6-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675834
[1-[4-methoxy-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681139
[1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676978

Frequently Asked Questions

What is the IUPAC name of 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid (CID 168675646) is 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid is COc1cc(N2CC(CS(=O)(=O)F)CC2=O)ccc1C(=O)O.
What is the InChIKey of 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid?
The InChIKey is WVICUOMJAMZGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO6S/c1-21-11-5-9(2-3-10(11)13(17)18)15-6-8(4-12(15)16)7-22(14,19)20/h2-3,5,8H,4,6-7H2,1H3,(H,17,18).
What are the key properties of 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid?
4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid has a molecular weight of 331.32 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 168675646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).