4-methoxybutane-1-sulfonic acid

C5H12O4S — CID 12856223

IUPAC4-methoxybutane-1-sulfonic acid
SMILESCOCCCCS(=O)(=O)O
InChIInChI=1S/C5H12O4S/c1-9-4-2-3-5-10(6,7)8/h2-5H2,1H3,(H,6,7,8)
InChIKeyNOVPUEUJDUZKBM-UHFFFAOYSA-N
MW168.21 g/mol
LogP0.30
Rot. Bonds5

About 4-methoxybutane-1-sulfonic acid

4-methoxybutane-1-sulfonic acid (PubChem CID 12856223) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is 4-methoxybutane-1-sulfonic acid.

Molecular Properties

Compound Name4-methoxybutane-1-sulfonic acid
PubChem CID12856223
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Name4-methoxybutane-1-sulfonic acid
SMILESCOCCCCS(=O)(=O)O
InChIInChI=1S/C5H12O4S/c1-9-4-2-3-5-10(6,7)8/h2-5H2,1H3,(H,6,7,8)
InChIKeyNOVPUEUJDUZKBM-UHFFFAOYSA-N
XLogP0.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxybutane-1-sulfonic acid?
The IUPAC name of 4-methoxybutane-1-sulfonic acid (CID 12856223) is 4-methoxybutane-1-sulfonic acid.
What is the SMILES notation for 4-methoxybutane-1-sulfonic acid?
The canonical SMILES for 4-methoxybutane-1-sulfonic acid is COCCCCS(=O)(=O)O.
What is the InChIKey of 4-methoxybutane-1-sulfonic acid?
The InChIKey is NOVPUEUJDUZKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-9-4-2-3-5-10(6,7)8/h2-5H2,1H3,(H,6,7,8).
What are the key properties of 4-methoxybutane-1-sulfonic acid?
4-methoxybutane-1-sulfonic acid has a molecular weight of 168.21 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutane-1-sulfonic acid is sourced from PubChem (CID 12856223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).