2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

C12H13F2NO5S — CID 107215276

IUPAC2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)N2CCC[C@@H]2CO)c1F
InChIInChI=1S/C12H13F2NO5S/c13-8-3-4-9(11(14)10(8)12(17)18)21(19,20)15-5-1-2-7(15)6-16/h3-4,7,16H,1-2,5-6H2,(H,17,18)/t7-/m1/s1
InChIKeyITWLYQTZCUDPRL-SSDOTTSWSA-N
MW321.30 g/mol
LogP0.81
Rot. Bonds4

About 2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 107215276) has the molecular formula C12H13F2NO5S and a molecular weight of 321.30 g/mol. Its IUPAC name is 2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID107215276
Molecular FormulaC12H13F2NO5S
Molecular Weight321.30 g/mol
Exact Mass321.05
IUPAC Name2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)N2CCC[C@@H]2CO)c1F
InChIInChI=1S/C12H13F2NO5S/c13-8-3-4-9(11(14)10(8)12(17)18)21(19,20)15-5-1-2-7(15)6-16/h3-4,7,16H,1-2,5-6H2,(H,17,18)/t7-/m1/s1
InChIKeyITWLYQTZCUDPRL-SSDOTTSWSA-N
XLogP0.81
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (CID 107215276) is 2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is O=C(O)c1c(F)ccc(S(=O)(=O)N2CCC[C@@H]2CO)c1F.
What is the InChIKey of 2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is ITWLYQTZCUDPRL-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13F2NO5S/c13-8-3-4-9(11(14)10(8)12(17)18)21(19,20)15-5-1-2-7(15)6-16/h3-4,7,16H,1-2,5-6H2,(H,17,18)/t7-/m1/s1.
What are the key properties of 2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 321.30 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 107215276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).