sodium 2-methylbutane-2-sulfonate

C5H11NaO3S — CID 175907175

IUPACsodium 2-methylbutane-2-sulfonate
SMILESCCC(C)(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O3S.Na/c1-4-5(2,3)9(6,7)8;/h4H2,1-3H3,(H,6,7,8);/q;+1/p-1
InChIKeyCWLNMYASWLEWIA-UHFFFAOYSA-M
MW174.20 g/mol
LogP-2.28
Rot. Bonds2

About sodium 2-methylbutane-2-sulfonate

sodium 2-methylbutane-2-sulfonate (PubChem CID 175907175) has the molecular formula C5H11NaO3S and a molecular weight of 174.20 g/mol. Its IUPAC name is sodium 2-methylbutane-2-sulfonate.

Molecular Properties

Compound Namesodium 2-methylbutane-2-sulfonate
PubChem CID175907175
Molecular FormulaC5H11NaO3S
Molecular Weight174.20 g/mol
Exact Mass174.03
IUPAC Namesodium 2-methylbutane-2-sulfonate
SMILESCCC(C)(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O3S.Na/c1-4-5(2,3)9(6,7)8;/h4H2,1-3H3,(H,6,7,8);/q;+1/p-1
InChIKeyCWLNMYASWLEWIA-UHFFFAOYSA-M
XLogP-2.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-2.28
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-methylbutane-2-sulfonate?
The IUPAC name of sodium 2-methylbutane-2-sulfonate (CID 175907175) is sodium 2-methylbutane-2-sulfonate.
What is the SMILES notation for sodium 2-methylbutane-2-sulfonate?
The canonical SMILES for sodium 2-methylbutane-2-sulfonate is CCC(C)(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methylbutane-2-sulfonate?
The InChIKey is CWLNMYASWLEWIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O3S.Na/c1-4-5(2,3)9(6,7)8;/h4H2,1-3H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 2-methylbutane-2-sulfonate?
sodium 2-methylbutane-2-sulfonate has a molecular weight of 174.20 g/mol, XLogP of -2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methylbutane-2-sulfonate is sourced from PubChem (CID 175907175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).