lithium 3-aminopropane-1-sulfonate

C3H8LiNO3S — CID 118523249

IUPAClithium 3-aminopropane-1-sulfonate
SMILESNCCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C3H9NO3S.Li/c4-2-1-3-8(5,6)7;/h1-4H2,(H,5,6,7);/q;+1/p-1
InChIKeyMCDIVJNNCHBPPS-UHFFFAOYSA-M
MW145.11 g/mol
LogP-4.12
Rot. Bonds3

About lithium 3-aminopropane-1-sulfonate

lithium 3-aminopropane-1-sulfonate (PubChem CID 118523249) has the molecular formula C3H8LiNO3S and a molecular weight of 145.11 g/mol. Its IUPAC name is lithium 3-aminopropane-1-sulfonate.

Molecular Properties

Compound Namelithium 3-aminopropane-1-sulfonate
PubChem CID118523249
Molecular FormulaC3H8LiNO3S
Molecular Weight145.11 g/mol
Exact Mass145.04
IUPAC Namelithium 3-aminopropane-1-sulfonate
SMILESNCCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C3H9NO3S.Li/c4-2-1-3-8(5,6)7;/h1-4H2,(H,5,6,7);/q;+1/p-1
InChIKeyMCDIVJNNCHBPPS-UHFFFAOYSA-M
XLogP-4.12
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 5-4.12
H-Bond Donors ≤ 51
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 lithium 3-aminopropane-1-sulfonate?
The IUPAC name of lithium 3-aminopropane-1-sulfonate (CID 118523249) is lithium 3-aminopropane-1-sulfonate.
What is the SMILES notation for lithium 3-aminopropane-1-sulfonate?
The canonical SMILES for lithium 3-aminopropane-1-sulfonate is NCCCS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 3-aminopropane-1-sulfonate?
The InChIKey is MCDIVJNNCHBPPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H9NO3S.Li/c4-2-1-3-8(5,6)7;/h1-4H2,(H,5,6,7);/q;+1/p-1.
What are the key properties of lithium 3-aminopropane-1-sulfonate?
lithium 3-aminopropane-1-sulfonate has a molecular weight of 145.11 g/mol, XLogP of -4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-aminopropane-1-sulfonate is sourced from PubChem (CID 118523249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).