sodium 2-methylpropane-1-sulfonate

C4H9NaO3S — CID 23684913

IUPACsodium 2-methylpropane-1-sulfonate
SMILESCC(C)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10O3S.Na/c1-4(2)3-8(5,6)7;/h4H,3H2,1-2H3,(H,5,6,7);/q;+1/p-1
InChIKeyMKAXISKDFRQLBH-UHFFFAOYSA-M
MW160.17 g/mol
LogP-2.81
Rot. Bonds2

About sodium 2-methylpropane-1-sulfonate

sodium 2-methylpropane-1-sulfonate (PubChem CID 23684913) has the molecular formula C4H9NaO3S and a molecular weight of 160.17 g/mol. Its IUPAC name is sodium 2-methylpropane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-methylpropane-1-sulfonate
PubChem CID23684913
Molecular FormulaC4H9NaO3S
Molecular Weight160.17 g/mol
Exact Mass160.02
IUPAC Namesodium 2-methylpropane-1-sulfonate
SMILESCC(C)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10O3S.Na/c1-4(2)3-8(5,6)7;/h4H,3H2,1-2H3,(H,5,6,7);/q;+1/p-1
InChIKeyMKAXISKDFRQLBH-UHFFFAOYSA-M
XLogP-2.81
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-2.81
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 2-methylpropane-1-sulfonate?
The IUPAC name of sodium 2-methylpropane-1-sulfonate (CID 23684913) is sodium 2-methylpropane-1-sulfonate.
What is the SMILES notation for sodium 2-methylpropane-1-sulfonate?
The canonical SMILES for sodium 2-methylpropane-1-sulfonate is CC(C)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methylpropane-1-sulfonate?
The InChIKey is MKAXISKDFRQLBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O3S.Na/c1-4(2)3-8(5,6)7;/h4H,3H2,1-2H3,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 2-methylpropane-1-sulfonate?
sodium 2-methylpropane-1-sulfonate has a molecular weight of 160.17 g/mol, XLogP of -2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methylpropane-1-sulfonate is sourced from PubChem (CID 23684913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).