4-acetyloxybutane-2-sulfonic acid

C6H12O5S — CID 20821761

IUPAC4-acetyloxybutane-2-sulfonic acid
SMILESCC(=O)OCCC(C)S(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-5(12(8,9)10)3-4-11-6(2)7/h5H,3-4H2,1-2H3,(H,8,9,10)
InChIKeyROFDOMJCXWPZHW-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.22
Rot. Bonds4

About 4-acetyloxybutane-2-sulfonic acid

4-acetyloxybutane-2-sulfonic acid (PubChem CID 20821761) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is 4-acetyloxybutane-2-sulfonic acid.

Molecular Properties

Compound Name4-acetyloxybutane-2-sulfonic acid
PubChem CID20821761
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name4-acetyloxybutane-2-sulfonic acid
SMILESCC(=O)OCCC(C)S(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-5(12(8,9)10)3-4-11-6(2)7/h5H,3-4H2,1-2H3,(H,8,9,10)
InChIKeyROFDOMJCXWPZHW-UHFFFAOYSA-N
XLogP0.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.22
H-Bond Donors ≤ 51
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 4-acetyloxybutane-2-sulfonic acid?
The IUPAC name of 4-acetyloxybutane-2-sulfonic acid (CID 20821761) is 4-acetyloxybutane-2-sulfonic acid.
What is the SMILES notation for 4-acetyloxybutane-2-sulfonic acid?
The canonical SMILES for 4-acetyloxybutane-2-sulfonic acid is CC(=O)OCCC(C)S(=O)(=O)O.
What is the InChIKey of 4-acetyloxybutane-2-sulfonic acid?
The InChIKey is ROFDOMJCXWPZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-5(12(8,9)10)3-4-11-6(2)7/h5H,3-4H2,1-2H3,(H,8,9,10).
What are the key properties of 4-acetyloxybutane-2-sulfonic acid?
4-acetyloxybutane-2-sulfonic acid has a molecular weight of 196.22 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybutane-2-sulfonic acid is sourced from PubChem (CID 20821761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).