4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid

C13H16FNO5S — CID 102919665

IUPAC4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2cc(F)ccc2C(=O)O)C1CO
InChIInChI=1S/C13H16FNO5S/c1-8-4-5-15(11(8)7-16)21(19,20)12-6-9(14)2-3-10(12)13(17)18/h2-3,6,8,11,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyJJGGRKMABDRKSE-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.92
Rot. Bonds4

About 4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid

4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 102919665) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID102919665
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2cc(F)ccc2C(=O)O)C1CO
InChIInChI=1S/C13H16FNO5S/c1-8-4-5-15(11(8)7-16)21(19,20)12-6-9(14)2-3-10(12)13(17)18/h2-3,6,8,11,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyJJGGRKMABDRKSE-UHFFFAOYSA-N
XLogP0.92
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786226
4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 102919474
4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid
CID 102919549
5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 102778354
[1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 107327561
1-(2-chloro-5-fluorophenyl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
CID 102788517
[1-(2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanamine
CID 102783740
[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786207
2-(bromomethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
CID 102788650
2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidine
CID 102788483
[1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786095
[1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 107326291

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid (CID 102919665) is 4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid is CC1CCN(S(=O)(=O)c2cc(F)ccc2C(=O)O)C1CO.
What is the InChIKey of 4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is JJGGRKMABDRKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8-4-5-15(11(8)7-16)21(19,20)12-6-9(14)2-3-10(12)13(17)18/h2-3,6,8,11,16H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid?
4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 317.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 102919665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).