3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid

C12H12FNO6S — CID 168714155

IUPAC3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(N2CC(S(=O)(=O)F)CC2=O)c1
InChIInChI=1S/C12H12FNO6S/c1-20-9-3-7(12(16)17)2-8(4-9)14-6-10(5-11(14)15)21(13,18)19/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyYMIFUGSDBBBGLD-UHFFFAOYSA-N
MW317.29 g/mol
LogP0.80
Rot. Bonds4

About 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid

3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid (PubChem CID 168714155) has the molecular formula C12H12FNO6S and a molecular weight of 317.29 g/mol. Its IUPAC name is 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid
PubChem CID168714155
Molecular FormulaC12H12FNO6S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(N2CC(S(=O)(=O)F)CC2=O)c1
InChIInChI=1S/C12H12FNO6S/c1-20-9-3-7(12(16)17)2-8(4-9)14-6-10(5-11(14)15)21(13,18)19/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyYMIFUGSDBBBGLD-UHFFFAOYSA-N
XLogP0.80
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168504244
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168507565
2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715398
1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714015
1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713785
1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713526
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714406
1-(2,6-dibromo-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715899
tert-butyl N-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 168713501
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
1-(4-amino-3,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715550

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid?
The IUPAC name of 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid (CID 168714155) is 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid.
What is the SMILES notation for 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid?
The canonical SMILES for 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(N2CC(S(=O)(=O)F)CC2=O)c1.
What is the InChIKey of 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid?
The InChIKey is YMIFUGSDBBBGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO6S/c1-20-9-3-7(12(16)17)2-8(4-9)14-6-10(5-11(14)15)21(13,18)19/h2-4,10H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid?
3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid has a molecular weight of 317.29 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid is sourced from PubChem (CID 168714155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).