2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid

C13H17NO6S — CID 61408834

IUPAC2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)N2CCCC2CO)cc1
InChIInChI=1S/C13H17NO6S/c15-8-10-2-1-7-14(10)21(18,19)12-5-3-11(4-6-12)20-9-13(16)17/h3-6,10,15H,1-2,7-9H2,(H,16,17)
InChIKeyJHPBVOCEUUJOMN-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.30
Rot. Bonds6

About 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid

2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid (PubChem CID 61408834) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid
PubChem CID61408834
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)N2CCCC2CO)cc1
InChIInChI=1S/C13H17NO6S/c15-8-10-2-1-7-14(10)21(18,19)12-5-3-11(4-6-12)20-9-13(16)17/h3-6,10,15H,1-2,7-9H2,(H,16,17)
InChIKeyJHPBVOCEUUJOMN-UHFFFAOYSA-N
XLogP0.30
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-propoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79028252
[1-[4-(2-methylpropoxy)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 61408929
5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-iodobenzoic acid
CID 107215221
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3294316
2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]acetic acid
CID 59746443
2-[4-(3-hydroxypiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 43503048
2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 61408927
[(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 107858899
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol;ethane
CID 143517096
4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide
CID 61409237
[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 43574420
[1-(4-pyridin-2-ylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 91467228

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid (CID 61408834) is 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid is O=C(O)COc1ccc(S(=O)(=O)N2CCCC2CO)cc1.
What is the InChIKey of 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid?
The InChIKey is JHPBVOCEUUJOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c15-8-10-2-1-7-14(10)21(18,19)12-5-3-11(4-6-12)20-9-13(16)17/h3-6,10,15H,1-2,7-9H2,(H,16,17).
What are the key properties of 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid?
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid has a molecular weight of 315.35 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid is sourced from PubChem (CID 61408834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).