2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid

C7H15NO4S — CID 21111041

IUPAC2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCN1CCC(CO)C1
InChIInChI=1S/C7H15NO4S/c9-6-7-1-2-8(5-7)3-4-13(10,11)12/h7,9H,1-6H2,(H,10,11,12)
InChIKeyVJSWDUSMIPMOAT-UHFFFAOYSA-N
MW209.27 g/mol
LogP-0.81
Rot. Bonds4

About 2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid

2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid (PubChem CID 21111041) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid
PubChem CID21111041
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCN1CCC(CO)C1
InChIInChI=1S/C7H15NO4S/c9-6-7-1-2-8(5-7)3-4-13(10,11)12/h7,9H,1-6H2,(H,10,11,12)
InChIKeyVJSWDUSMIPMOAT-UHFFFAOYSA-N
XLogP-0.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-0.81
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid (CID 21111041) is 2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid is O=S(=O)(O)CCN1CCC(CO)C1.
What is the InChIKey of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid?
The InChIKey is VJSWDUSMIPMOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c9-6-7-1-2-8(5-7)3-4-13(10,11)12/h7,9H,1-6H2,(H,10,11,12).
What are the key properties of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid?
2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid has a molecular weight of 209.27 g/mol, XLogP of -0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 21111041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).