3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid

C11H12FNO6S — CID 106668302

IUPAC3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C11H12FNO6S/c12-7-2-1-6(11(16)17)3-10(7)20(18,19)13-4-8(14)9(15)5-13/h1-3,8-9,14-15H,4-5H2,(H,16,17)
InChIKeyGFBZGYAWUUOQNF-UHFFFAOYSA-N
MW305.28 g/mol
LogP-0.75
Rot. Bonds3

About 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid

3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid (PubChem CID 106668302) has the molecular formula C11H12FNO6S and a molecular weight of 305.28 g/mol. Its IUPAC name is 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
PubChem CID106668302
Molecular FormulaC11H12FNO6S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Name3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C11H12FNO6S/c12-7-2-1-6(11(16)17)3-10(7)20(18,19)13-4-8(14)9(15)5-13/h1-3,8-9,14-15H,4-5H2,(H,16,17)
InChIKeyGFBZGYAWUUOQNF-UHFFFAOYSA-N
XLogP-0.75
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 79188648
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid
CID 9160496
3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
CID 43421826
4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid
CID 23798659
4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
CID 107215840
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoic acid
CID 107215964
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 106668323
4-fluoro-3-[4-(2-hydroxypropan-2-yloxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid
CID 142219152
(3S,4R)-1-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79410117
4-fluoro-3-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid
CID 166621347
1-(2-fluoro-5-methylphenyl)sulfonylazetidin-3-ol
CID 63105517

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid?
The IUPAC name of 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid (CID 106668302) is 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid?
The canonical SMILES for 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)N2CC(O)C(O)C2)c1.
What is the InChIKey of 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid?
The InChIKey is GFBZGYAWUUOQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO6S/c12-7-2-1-6(11(16)17)3-10(7)20(18,19)13-4-8(14)9(15)5-13/h1-3,8-9,14-15H,4-5H2,(H,16,17).
What are the key properties of 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid?
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid has a molecular weight of 305.28 g/mol, XLogP of -0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid is sourced from PubChem (CID 106668302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).