2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid

C11H11F2NO5S — CID 107215129

IUPAC2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)N2CC[C@H](O)C2)c1F
InChIInChI=1S/C11H11F2NO5S/c12-7-1-2-8(10(13)9(7)11(16)17)20(18,19)14-4-3-6(15)5-14/h1-2,6,15H,3-5H2,(H,16,17)/t6-/m0/s1
InChIKeyRSHGXQMZLWQTPN-LURJTMIESA-N
MW307.27 g/mol
LogP0.42
Rot. Bonds3

About 2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid

2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 107215129) has the molecular formula C11H11F2NO5S and a molecular weight of 307.27 g/mol. Its IUPAC name is 2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID107215129
Molecular FormulaC11H11F2NO5S
Molecular Weight307.27 g/mol
Exact Mass307.03
IUPAC Name2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)N2CC[C@H](O)C2)c1F
InChIInChI=1S/C11H11F2NO5S/c12-7-1-2-8(10(13)9(7)11(16)17)20(18,19)14-4-3-6(15)5-14/h1-2,6,15H,3-5H2,(H,16,17)/t6-/m0/s1
InChIKeyRSHGXQMZLWQTPN-LURJTMIESA-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

2,6-difluoro-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215059
2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 43503059
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-ol
CID 79031400
2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61227010
3,4-difluoro-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215050
(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 135100519
(3R)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103088611
5-chloro-2-fluoro-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215060
1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-ol
CID 77144746
(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-ol
CID 98008354
2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62941328
1-(4,5-difluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 91604099

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid (CID 107215129) is 2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid is O=C(O)c1c(F)ccc(S(=O)(=O)N2CC[C@H](O)C2)c1F.
What is the InChIKey of 2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is RSHGXQMZLWQTPN-LURJTMIESA-N. The full InChI is InChI=1S/C11H11F2NO5S/c12-7-1-2-8(10(13)9(7)11(16)17)20(18,19)14-4-3-6(15)5-14/h1-2,6,15H,3-5H2,(H,16,17)/t6-/m0/s1.
What are the key properties of 2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
2,6-difluoro-3-[(3S)-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 2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 107215129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).