1-aminooxy-2-methylpropane-1-sulfonic acid

C4H11NO4S — CID 141379362

IUPAC1-aminooxy-2-methylpropane-1-sulfonic acid
SMILESCC(C)C(ON)S(=O)(=O)O
InChIInChI=1S/C4H11NO4S/c1-3(2)4(9-5)10(6,7)8/h3-4H,5H2,1-2H3,(H,6,7,8)
InChIKeyUNDROTLSNFMABB-UHFFFAOYSA-N
MW169.20 g/mol
LogP-0.25
Rot. Bonds3

About 1-aminooxy-2-methylpropane-1-sulfonic acid

1-aminooxy-2-methylpropane-1-sulfonic acid (PubChem CID 141379362) has the molecular formula C4H11NO4S and a molecular weight of 169.20 g/mol. Its IUPAC name is 1-aminooxy-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1-aminooxy-2-methylpropane-1-sulfonic acid
PubChem CID141379362
Molecular FormulaC4H11NO4S
Molecular Weight169.20 g/mol
Exact Mass169.04
IUPAC Name1-aminooxy-2-methylpropane-1-sulfonic acid
SMILESCC(C)C(ON)S(=O)(=O)O
InChIInChI=1S/C4H11NO4S/c1-3(2)4(9-5)10(6,7)8/h3-4H,5H2,1-2H3,(H,6,7,8)
InChIKeyUNDROTLSNFMABB-UHFFFAOYSA-N
XLogP-0.25
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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(2S,3R)-3-aminobutane-2-sulfonic acid
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1-carbamoyloxyethanesulfonic acid
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(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid
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1-fluoro-2-methylpropane-1-sulfonic acid;hydrochloride
CID 174839844

Frequently Asked Questions

What is the IUPAC name of 1-aminooxy-2-methylpropane-1-sulfonic acid?
The IUPAC name of 1-aminooxy-2-methylpropane-1-sulfonic acid (CID 141379362) is 1-aminooxy-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 1-aminooxy-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 1-aminooxy-2-methylpropane-1-sulfonic acid is CC(C)C(ON)S(=O)(=O)O.
What is the InChIKey of 1-aminooxy-2-methylpropane-1-sulfonic acid?
The InChIKey is UNDROTLSNFMABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO4S/c1-3(2)4(9-5)10(6,7)8/h3-4H,5H2,1-2H3,(H,6,7,8).
What are the key properties of 1-aminooxy-2-methylpropane-1-sulfonic acid?
1-aminooxy-2-methylpropane-1-sulfonic acid has a molecular weight of 169.20 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooxy-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 141379362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).