3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid

C11H11F2NO5S — CID 107215050

IUPAC3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(S(=O)(=O)N2CC[C@@H](O)C2)c1
InChIInChI=1S/C11H11F2NO5S/c12-8-3-6(11(16)17)4-9(10(8)13)20(18,19)14-2-1-7(15)5-14/h3-4,7,15H,1-2,5H2,(H,16,17)/t7-/m1/s1
InChIKeyGIZFOHSSZKGJKB-SSDOTTSWSA-N
MW307.27 g/mol
LogP0.42
Rot. Bonds3

About 3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid

3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 107215050) has the molecular formula C11H11F2NO5S and a molecular weight of 307.27 g/mol. Its IUPAC name is 3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID107215050
Molecular FormulaC11H11F2NO5S
Molecular Weight307.27 g/mol
Exact Mass307.03
IUPAC Name3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(S(=O)(=O)N2CC[C@@H](O)C2)c1
InChIInChI=1S/C11H11F2NO5S/c12-8-3-6(11(16)17)4-9(10(8)13)20(18,19)14-2-1-7(15)5-14/h3-4,7,15H,1-2,5H2,(H,16,17)/t7-/m1/s1
InChIKeyGIZFOHSSZKGJKB-SSDOTTSWSA-N
XLogP0.42
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 105112071
3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 105115489
1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-ol
CID 65020834
3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 104654399
5-chloro-2-fluoro-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215060
4-bromo-3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 55133099
2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215129
2,6-difluoro-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215059
4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 94895660
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-ol
CID 79031400
1-(4,5-difluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 91604099
3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61225216

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid (CID 107215050) is 3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cc(F)c(F)c(S(=O)(=O)N2CC[C@@H](O)C2)c1.
What is the InChIKey of 3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is GIZFOHSSZKGJKB-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H11F2NO5S/c12-8-3-6(11(16)17)4-9(10(8)13)20(18,19)14-2-1-7(15)5-14/h3-4,7,15H,1-2,5H2,(H,16,17)/t7-/m1/s1.
What are the key properties of 3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 307.27 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 107215050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).