2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

C12H14FNO5S — CID 61408927

IUPAC2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCC2CO)ccc1F
InChIInChI=1S/C12H14FNO5S/c13-11-4-3-9(6-10(11)12(16)17)20(18,19)14-5-1-2-8(14)7-15/h3-4,6,8,15H,1-2,5,7H2,(H,16,17)
InChIKeyZZBNRCLIEYYBOJ-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.67
Rot. Bonds4

About 2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 61408927) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID61408927
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCC2CO)ccc1F
InChIInChI=1S/C12H14FNO5S/c13-11-4-3-9(6-10(11)12(16)17)20(18,19)14-5-1-2-8(14)7-15/h3-4,6,8,15H,1-2,5,7H2,(H,16,17)
InChIKeyZZBNRCLIEYYBOJ-UHFFFAOYSA-N
XLogP0.67
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid
CID 107215221
[(2S)-1-(3-bromo-4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 71911370
2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215234
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107215310
[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409282
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
[1-[3-(aminomethyl)-4-fluorophenyl]sulfonylpiperidin-2-yl]methanol
CID 63288078
2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215276
3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 79186864
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 61408834
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3294316
[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260963

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (CID 61408927) is 2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCCC2CO)ccc1F.
What is the InChIKey of 2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is ZZBNRCLIEYYBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c13-11-4-3-9(6-10(11)12(16)17)20(18,19)14-5-1-2-8(14)7-15/h3-4,6,8,15H,1-2,5,7H2,(H,16,17).
What are the key properties of 2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 303.31 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 2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 61408927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).