4-azaniumyl-2-methylbutane-2-sulfonate

C5H13NO3S — CID 18424890

IUPAC4-azaniumyl-2-methylbutane-2-sulfonate
SMILESCC(C)(CC[NH3+])S(=O)(=O)[O-]
InChIInChI=1S/C5H13NO3S/c1-5(2,3-4-6)10(7,8)9/h3-4,6H2,1-2H3,(H,7,8,9)
InChIKeySVXTXHMUVFISPP-UHFFFAOYSA-N
MW167.23 g/mol
LogP-1.06
Rot. Bonds3

About 4-azaniumyl-2-methylbutane-2-sulfonate

4-azaniumyl-2-methylbutane-2-sulfonate (PubChem CID 18424890) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is 4-azaniumyl-2-methylbutane-2-sulfonate.

Molecular Properties

Compound Name4-azaniumyl-2-methylbutane-2-sulfonate
PubChem CID18424890
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Name4-azaniumyl-2-methylbutane-2-sulfonate
SMILESCC(C)(CC[NH3+])S(=O)(=O)[O-]
InChIInChI=1S/C5H13NO3S/c1-5(2,3-4-6)10(7,8)9/h3-4,6H2,1-2H3,(H,7,8,9)
InChIKeySVXTXHMUVFISPP-UHFFFAOYSA-N
XLogP-1.06
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
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 4-azaniumyl-2-methylbutane-2-sulfonate?
The IUPAC name of 4-azaniumyl-2-methylbutane-2-sulfonate (CID 18424890) is 4-azaniumyl-2-methylbutane-2-sulfonate.
What is the SMILES notation for 4-azaniumyl-2-methylbutane-2-sulfonate?
The canonical SMILES for 4-azaniumyl-2-methylbutane-2-sulfonate is CC(C)(CC[NH3+])S(=O)(=O)[O-].
What is the InChIKey of 4-azaniumyl-2-methylbutane-2-sulfonate?
The InChIKey is SVXTXHMUVFISPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-5(2,3-4-6)10(7,8)9/h3-4,6H2,1-2H3,(H,7,8,9).
What are the key properties of 4-azaniumyl-2-methylbutane-2-sulfonate?
4-azaniumyl-2-methylbutane-2-sulfonate has a molecular weight of 167.23 g/mol, XLogP of -1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaniumyl-2-methylbutane-2-sulfonate is sourced from PubChem (CID 18424890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).