4-methylsulfonyloxybutanoic acid

C5H10O5S — CID 19373983

IUPAC4-methylsulfonyloxybutanoic acid
SMILESCS(=O)(=O)OCCCC(=O)O
InChIInChI=1S/C5H10O5S/c1-11(8,9)10-4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKeyLBMGTJCAWQGCIP-UHFFFAOYSA-N
MW182.20 g/mol
LogP-0.17
Rot. Bonds5

About 4-methylsulfonyloxybutanoic acid

4-methylsulfonyloxybutanoic acid (PubChem CID 19373983) has the molecular formula C5H10O5S and a molecular weight of 182.20 g/mol. Its IUPAC name is 4-methylsulfonyloxybutanoic acid.

Molecular Properties

Compound Name4-methylsulfonyloxybutanoic acid
PubChem CID19373983
Molecular FormulaC5H10O5S
Molecular Weight182.20 g/mol
Exact Mass182.02
IUPAC Name4-methylsulfonyloxybutanoic acid
SMILESCS(=O)(=O)OCCCC(=O)O
InChIInChI=1S/C5H10O5S/c1-11(8,9)10-4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKeyLBMGTJCAWQGCIP-UHFFFAOYSA-N
XLogP-0.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyloxybutanoic acid?
The IUPAC name of 4-methylsulfonyloxybutanoic acid (CID 19373983) is 4-methylsulfonyloxybutanoic acid.
What is the SMILES notation for 4-methylsulfonyloxybutanoic acid?
The canonical SMILES for 4-methylsulfonyloxybutanoic acid is CS(=O)(=O)OCCCC(=O)O.
What is the InChIKey of 4-methylsulfonyloxybutanoic acid?
The InChIKey is LBMGTJCAWQGCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S/c1-11(8,9)10-4-2-3-5(6)7/h2-4H2,1H3,(H,6,7).
What are the key properties of 4-methylsulfonyloxybutanoic acid?
4-methylsulfonyloxybutanoic acid has a molecular weight of 182.20 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyloxybutanoic acid is sourced from PubChem (CID 19373983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).