sodium propane-2-sulfonate

C3H7NaO3S — CID 4992759

IUPACsodium propane-2-sulfonate
SMILESCC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O3S.Na/c1-3(2)7(4,5)6;/h3H,1-2H3,(H,4,5,6);/q;+1/p-1
InChIKeyJUAHWAGHDQJOLT-UHFFFAOYSA-M
MW146.14 g/mol
LogP-3.06
Rot. Bonds1

About sodium propane-2-sulfonate

sodium propane-2-sulfonate (PubChem CID 4992759) has the molecular formula C3H7NaO3S and a molecular weight of 146.14 g/mol. Its IUPAC name is sodium propane-2-sulfonate.

Molecular Properties

Compound Namesodium propane-2-sulfonate
PubChem CID4992759
Molecular FormulaC3H7NaO3S
Molecular Weight146.14 g/mol
Exact Mass146.00
IUPAC Namesodium propane-2-sulfonate
SMILESCC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O3S.Na/c1-3(2)7(4,5)6;/h3H,1-2H3,(H,4,5,6);/q;+1/p-1
InChIKeyJUAHWAGHDQJOLT-UHFFFAOYSA-M
XLogP-3.06
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-3.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 sodium propane-2-sulfonate?
The IUPAC name of sodium propane-2-sulfonate (CID 4992759) is sodium propane-2-sulfonate.
What is the SMILES notation for sodium propane-2-sulfonate?
The canonical SMILES for sodium propane-2-sulfonate is CC(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium propane-2-sulfonate?
The InChIKey is JUAHWAGHDQJOLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O3S.Na/c1-3(2)7(4,5)6;/h3H,1-2H3,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium propane-2-sulfonate?
sodium propane-2-sulfonate has a molecular weight of 146.14 g/mol, XLogP of -3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium propane-2-sulfonate is sourced from PubChem (CID 4992759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).