azanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate

C7H19NO4S — CID 141361589

IUPACazanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate
SMILESCC(C)(C)C(CCO)S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C7H16O4S.H3N/c1-7(2,3)6(4-5-8)12(9,10)11;/h6,8H,4-5H2,1-3H3,(H,9,10,11);1H3
InChIKeyVZMYRDGDKWEKDA-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.70
Rot. Bonds3

About azanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate

azanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate (PubChem CID 141361589) has the molecular formula C7H19NO4S and a molecular weight of 213.30 g/mol. Its IUPAC name is azanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate.

Molecular Properties

Compound Nameazanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate
PubChem CID141361589
Molecular FormulaC7H19NO4S
Molecular Weight213.30 g/mol
Exact Mass213.10
IUPAC Nameazanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate
SMILESCC(C)(C)C(CCO)S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C7H16O4S.H3N/c1-7(2,3)6(4-5-8)12(9,10)11;/h6,8H,4-5H2,1-3H3,(H,9,10,11);1H3
InChIKeyVZMYRDGDKWEKDA-UHFFFAOYSA-N
XLogP0.70
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
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 azanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate?
The IUPAC name of azanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate (CID 141361589) is azanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate.
What is the SMILES notation for azanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate?
The canonical SMILES for azanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate is CC(C)(C)C(CCO)S(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate?
The InChIKey is VZMYRDGDKWEKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S.H3N/c1-7(2,3)6(4-5-8)12(9,10)11;/h6,8H,4-5H2,1-3H3,(H,9,10,11);1H3.
What are the key properties of azanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate?
azanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate has a molecular weight of 213.30 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1-hydroxy-4,4-dimethylpentane-3-sulfonate is sourced from PubChem (CID 141361589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).