3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid

C8H18NO3S+ — CID 87763374

IUPAC3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid
SMILESC[N+]1(CCCS(=O)(=O)O)CCCC1
InChIInChI=1S/C8H17NO3S/c1-9(5-2-3-6-9)7-4-8-13(10,11)12/h2-8H2,1H3/p+1
InChIKeyFSJPWZLJMQVLSJ-UHFFFAOYSA-O
MW208.30 g/mol
LogP0.50
Rot. Bonds4

About 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid

3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 87763374) has the molecular formula C8H18NO3S+ and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID87763374
Molecular FormulaC8H18NO3S+
Molecular Weight208.30 g/mol
Exact Mass208.10
IUPAC Name3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid
SMILESC[N+]1(CCCS(=O)(=O)O)CCCC1
InChIInChI=1S/C8H17NO3S/c1-9(5-2-3-6-9)7-4-8-13(10,11)12/h2-8H2,1H3/p+1
InChIKeyFSJPWZLJMQVLSJ-UHFFFAOYSA-O
XLogP0.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid (CID 87763374) is 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid is C[N+]1(CCCS(=O)(=O)O)CCCC1.
What is the InChIKey of 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is FSJPWZLJMQVLSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO3S/c1-9(5-2-3-6-9)7-4-8-13(10,11)12/h2-8H2,1H3/p+1.
What are the key properties of 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid?
3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 208.30 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 87763374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).