4-methylsulfonyloxybutyl methanesulfonate

C12H28O12S4 — CID 18431910

IUPAC4-methylsulfonyloxybutyl methanesulfonate
SMILESCS(=O)(=O)OCCCCOS(C)(=O)=O.CS(=O)(=O)OCCCCOS(C)(=O)=O
InChIInChI=1S/2C6H14O6S2/c2*1-13(7,8)11-5-3-4-6-12-14(2,9)10/h2*3-6H2,1-2H3
InChIKeyCAYYYLHGZMLNAZ-UHFFFAOYSA-N
MW492.61 g/mol
LogP-0.56
Rot. Bonds14

About 4-methylsulfonyloxybutyl methanesulfonate

4-methylsulfonyloxybutyl methanesulfonate (PubChem CID 18431910) has the molecular formula C12H28O12S4 and a molecular weight of 492.61 g/mol. Its IUPAC name is 4-methylsulfonyloxybutyl methanesulfonate.

Molecular Properties

Compound Name4-methylsulfonyloxybutyl methanesulfonate
PubChem CID18431910
Molecular FormulaC12H28O12S4
Molecular Weight492.61 g/mol
Exact Mass492.05
IUPAC Name4-methylsulfonyloxybutyl methanesulfonate
SMILESCS(=O)(=O)OCCCCOS(C)(=O)=O.CS(=O)(=O)OCCCCOS(C)(=O)=O
InChIInChI=1S/2C6H14O6S2/c2*1-13(7,8)11-5-3-4-6-12-14(2,9)10/h2*3-6H2,1-2H3
InChIKeyCAYYYLHGZMLNAZ-UHFFFAOYSA-N
XLogP-0.56
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-methylsulfonyloxybutyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyloxybutyl methanesulfonate?
The IUPAC name of 4-methylsulfonyloxybutyl methanesulfonate (CID 18431910) is 4-methylsulfonyloxybutyl methanesulfonate.
What is the SMILES notation for 4-methylsulfonyloxybutyl methanesulfonate?
The canonical SMILES for 4-methylsulfonyloxybutyl methanesulfonate is CS(=O)(=O)OCCCCOS(C)(=O)=O.CS(=O)(=O)OCCCCOS(C)(=O)=O.
What is the InChIKey of 4-methylsulfonyloxybutyl methanesulfonate?
The InChIKey is CAYYYLHGZMLNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14O6S2/c2*1-13(7,8)11-5-3-4-6-12-14(2,9)10/h2*3-6H2,1-2H3.
What are the key properties of 4-methylsulfonyloxybutyl methanesulfonate?
4-methylsulfonyloxybutyl methanesulfonate has a molecular weight of 492.61 g/mol, XLogP of -0.56, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyloxybutyl methanesulfonate is sourced from PubChem (CID 18431910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).