4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid

C14H16FNO5S — CID 168715999

IUPAC4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C14H16FNO5S/c15-22(20,21)12-8-13(17)16(9-12)11-6-4-10(5-7-11)2-1-3-14(18)19/h4-7,12H,1-3,8-9H2,(H,18,19)
InChIKeyVLRQKMRKAHDCFP-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.50
Rot. Bonds6

About 4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid

4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid (PubChem CID 168715999) has the molecular formula C14H16FNO5S and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid
PubChem CID168715999
Molecular FormulaC14H16FNO5S
Molecular Weight329.35 g/mol
Exact Mass329.07
IUPAC Name4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C14H16FNO5S/c15-22(20,21)12-8-13(17)16(9-12)11-6-4-10(5-7-11)2-1-3-14(18)19/h4-7,12H,1-3,8-9H2,(H,18,19)
InChIKeyVLRQKMRKAHDCFP-UHFFFAOYSA-N
XLogP1.50
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid
CID 168710489
1-[4-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716006
1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714210
1-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715996
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
methyl 3-[4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)phenyl]propanoate
CID 168717232
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715991
1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714211
1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713846
2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715398
7-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)heptanoic acid
CID 168714799
3-[4-(4-carbamoyl-2-oxopyrrolidin-1-yl)phenyl]propanoic acid
CID 168698330

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid?
The IUPAC name of 4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid (CID 168715999) is 4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid is O=C(O)CCCc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1.
What is the InChIKey of 4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid?
The InChIKey is VLRQKMRKAHDCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO5S/c15-22(20,21)12-8-13(17)16(9-12)11-6-4-10(5-7-11)2-1-3-14(18)19/h4-7,12H,1-3,8-9H2,(H,18,19).
What are the key properties of 4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid?
4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid has a molecular weight of 329.35 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 168715999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).