3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

C12H13F2NO5S — CID 105115489

IUPAC3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(S(=O)(=O)N2CCC(CO)C2)c1
InChIInChI=1S/C12H13F2NO5S/c13-9-3-8(12(17)18)4-10(11(9)14)21(19,20)15-2-1-7(5-15)6-16/h3-4,7,16H,1-2,5-6H2,(H,17,18)
InChIKeyQUUDXFOHHDHCDF-UHFFFAOYSA-N
MW321.30 g/mol
LogP0.67
Rot. Bonds4

About 3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 105115489) has the molecular formula C12H13F2NO5S and a molecular weight of 321.30 g/mol. Its IUPAC name is 3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID105115489
Molecular FormulaC12H13F2NO5S
Molecular Weight321.30 g/mol
Exact Mass321.05
IUPAC Name3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(S(=O)(=O)N2CCC(CO)C2)c1
InChIInChI=1S/C12H13F2NO5S/c13-9-3-8(12(17)18)4-10(11(9)14)21(19,20)15-2-1-7(5-15)6-16/h3-4,7,16H,1-2,5-6H2,(H,17,18)
InChIKeyQUUDXFOHHDHCDF-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (CID 105115489) is 3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cc(F)c(F)c(S(=O)(=O)N2CCC(CO)C2)c1.
What is the InChIKey of 3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is QUUDXFOHHDHCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5S/c13-9-3-8(12(17)18)4-10(11(9)14)21(19,20)15-2-1-7(5-15)6-16/h3-4,7,16H,1-2,5-6H2,(H,17,18).
What are the key properties of 3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 321.30 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 105115489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).