1-hydroxyiminobutane-1-sulfonic acid

C4H9NO4S — CID 87320190

IUPAC1-hydroxyiminobutane-1-sulfonic acid
SMILESCCCC(=NO)S(=O)(=O)O
InChIInChI=1S/C4H9NO4S/c1-2-3-4(5-6)10(7,8)9/h6H,2-3H2,1H3,(H,7,8,9)
InChIKeyAPEMDEXODFMFAJ-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.46
Rot. Bonds2

About 1-hydroxyiminobutane-1-sulfonic acid

1-hydroxyiminobutane-1-sulfonic acid (PubChem CID 87320190) has the molecular formula C4H9NO4S and a molecular weight of 167.19 g/mol. Its IUPAC name is 1-hydroxyiminobutane-1-sulfonic acid.

Molecular Properties

Compound Name1-hydroxyiminobutane-1-sulfonic acid
PubChem CID87320190
Molecular FormulaC4H9NO4S
Molecular Weight167.19 g/mol
Exact Mass167.03
IUPAC Name1-hydroxyiminobutane-1-sulfonic acid
SMILESCCCC(=NO)S(=O)(=O)O
InChIInChI=1S/C4H9NO4S/c1-2-3-4(5-6)10(7,8)9/h6H,2-3H2,1H3,(H,7,8,9)
InChIKeyAPEMDEXODFMFAJ-UHFFFAOYSA-N
XLogP0.46
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'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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2-methylidenepentane-1-sulfonic acid
CID 88537224
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CID 87105443
ethanesulfonic acid;hexahydrofluoride
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CID 91872702

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyiminobutane-1-sulfonic acid?
The IUPAC name of 1-hydroxyiminobutane-1-sulfonic acid (CID 87320190) is 1-hydroxyiminobutane-1-sulfonic acid.
What is the SMILES notation for 1-hydroxyiminobutane-1-sulfonic acid?
The canonical SMILES for 1-hydroxyiminobutane-1-sulfonic acid is CCCC(=NO)S(=O)(=O)O.
What is the InChIKey of 1-hydroxyiminobutane-1-sulfonic acid?
The InChIKey is APEMDEXODFMFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4S/c1-2-3-4(5-6)10(7,8)9/h6H,2-3H2,1H3,(H,7,8,9).
What are the key properties of 1-hydroxyiminobutane-1-sulfonic acid?
1-hydroxyiminobutane-1-sulfonic acid has a molecular weight of 167.19 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyiminobutane-1-sulfonic acid is sourced from PubChem (CID 87320190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).