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

C12H14FNO5S — CID 79186864

IUPAC3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCC2CO)c(F)c1
InChIInChI=1S/C12H14FNO5S/c13-10-6-8(12(16)17)3-4-11(10)20(18,19)14-5-1-2-9(14)7-15/h3-4,6,9,15H,1-2,5,7H2,(H,16,17)
InChIKeyKTVCFKQLSFUXSV-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.67
Rot. Bonds4

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

3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 79186864) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID79186864
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCC2CO)c(F)c1
InChIInChI=1S/C12H14FNO5S/c13-10-6-8(12(16)17)3-4-11(10)20(18,19)14-5-1-2-9(14)7-15/h3-4,6,9,15H,1-2,5,7H2,(H,16,17)
InChIKeyKTVCFKQLSFUXSV-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

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Related Compounds

2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215276
2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 61408927
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 60973510
4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid
CID 79187784
3-fluoro-4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 79187207
4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid
CID 102694755
[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 65020971
2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 60957878
[(2R)-1-(2-amino-4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212246
[(2R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260781
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine
CID 116530001

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (CID 79186864) is 3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCCC2CO)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is KTVCFKQLSFUXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c13-10-6-8(12(16)17)3-4-11(10)20(18,19)14-5-1-2-9(14)7-15/h3-4,6,9,15H,1-2,5,7H2,(H,16,17).
What are the key properties of 3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
3-fluoro-4-[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 3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 79186864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).