4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid

C11H15NO4S — CID 91451326

IUPAC4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(N2CCC[C@H]2CO)cc1
InChIInChI=1S/C11H15NO4S/c13-8-10-2-1-7-12(10)9-3-5-11(6-4-9)17(14,15)16/h3-6,10,13H,1-2,7-8H2,(H,14,15,16)/t10-/m0/s1
InChIKeyLGVQJRCCVZUPME-JTQLQIEISA-N
MW257.31 g/mol
LogP0.89
Rot. Bonds3

About 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid

4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid (PubChem CID 91451326) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid
PubChem CID91451326
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(N2CCC[C@H]2CO)cc1
InChIInChI=1S/C11H15NO4S/c13-8-10-2-1-7-12(10)9-3-5-11(6-4-9)17(14,15)16/h3-6,10,13H,1-2,7-8H2,(H,14,15,16)/t10-/m0/s1
InChIKeyLGVQJRCCVZUPME-JTQLQIEISA-N
XLogP0.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-methylbenzenesulfonamide
CID 61146694
[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 69218686
2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine
CID 80667640
[1-[4-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 63059898
[(2R)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol
CID 143518892
N-[[1-(4-methylsulfonylphenyl)pyrrolidin-2-yl]methyl]ethanamine
CID 62592879
4-[2-(hydroxymethyl)piperidin-1-yl]benzene-1,2-diol
CID 68535089
[1-[4-[(chloroamino)methyl]phenyl]piperidin-2-yl]methanol
CID 88585225
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
[1-(4-bromophenyl)azetidin-2-yl]methanol
CID 170627419
[1-[3-methyl-4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 67085949

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid (CID 91451326) is 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(N2CCC[C@H]2CO)cc1.
What is the InChIKey of 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid?
The InChIKey is LGVQJRCCVZUPME-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO4S/c13-8-10-2-1-7-12(10)9-3-5-11(6-4-9)17(14,15)16/h3-6,10,13H,1-2,7-8H2,(H,14,15,16)/t10-/m0/s1.
What are the key properties of 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid?
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid has a molecular weight of 257.31 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid is sourced from PubChem (CID 91451326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).