1-methoxybutane-1-sulfonic acid

C5H12O4S — CID 19839119

IUPAC1-methoxybutane-1-sulfonic acid
SMILESCCCC(OC)S(=O)(=O)O
InChIInChI=1S/C5H12O4S/c1-3-4-5(9-2)10(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)
InChIKeyKRYRZPWQEQNLER-UHFFFAOYSA-N
MW168.21 g/mol
LogP0.65
Rot. Bonds4

About 1-methoxybutane-1-sulfonic acid

1-methoxybutane-1-sulfonic acid (PubChem CID 19839119) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is 1-methoxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1-methoxybutane-1-sulfonic acid
PubChem CID19839119
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Name1-methoxybutane-1-sulfonic acid
SMILESCCCC(OC)S(=O)(=O)O
InChIInChI=1S/C5H12O4S/c1-3-4-5(9-2)10(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)
InChIKeyKRYRZPWQEQNLER-UHFFFAOYSA-N
XLogP0.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 50.65
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 1-methoxybutane-1-sulfonic acid?
The IUPAC name of 1-methoxybutane-1-sulfonic acid (CID 19839119) is 1-methoxybutane-1-sulfonic acid.
What is the SMILES notation for 1-methoxybutane-1-sulfonic acid?
The canonical SMILES for 1-methoxybutane-1-sulfonic acid is CCCC(OC)S(=O)(=O)O.
What is the InChIKey of 1-methoxybutane-1-sulfonic acid?
The InChIKey is KRYRZPWQEQNLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-3-4-5(9-2)10(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8).
What are the key properties of 1-methoxybutane-1-sulfonic acid?
1-methoxybutane-1-sulfonic acid has a molecular weight of 168.21 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutane-1-sulfonic acid is sourced from PubChem (CID 19839119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).