Methane;(4-methyloxolan-3-yl) methanesulfonate

C₇H₁₆O₄S — CID 159316160

About Methane;(4-methyloxolan-3-yl) methanesulfonate

Methane;(4-methyloxolan-3-yl) methanesulfonate (PubChem CID 159316160) has the molecular formula C₇H₁₆O₄S and a molecular weight of 196.27 g/mol. Its IUPAC name is methane;(4-methyloxolan-3-yl) methanesulfonate.

Molecular Properties

• Compound Name: Methane;(4-methyloxolan-3-yl) methanesulfonate
• PubChem CID: 159316160
• Molecular Formula: C₇H₁₆O₄S
• Molecular Weight: 196.27 g/mol
• Exact Mass: 196.08
• IUPAC Name: methane;(4-methyloxolan-3-yl) methanesulfonate
• SMILES: C.CC1COCC1OS(C)(=O)=O
• InChI: InChI=1S/C6H12O4S.CH4/c1-5-3-9-4-6(5)10-11(2,7)8;/h5-6H,3-4H2,1-2H3;1H4
• InChIKey: LDDVLPNBXKRIFJ-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.27
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methane;(4-methyloxolan-3-yl) methanesulfonate?

The IUPAC name of Methane;(4-methyloxolan-3-yl) methanesulfonate (CID 159316160) is methane;(4-methyloxolan-3-yl) methanesulfonate.

What is the SMILES notation for Methane;(4-methyloxolan-3-yl) methanesulfonate?

The canonical SMILES for Methane;(4-methyloxolan-3-yl) methanesulfonate is C.CC1COCC1OS(C)(=O)=O.

What is the InChIKey of Methane;(4-methyloxolan-3-yl) methanesulfonate?

The InChIKey is LDDVLPNBXKRIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S.CH4/c1-5-3-9-4-6(5)10-11(2,7)8;/h5-6H,3-4H2,1-2H3;1H4.

What are the key properties of Methane;(4-methyloxolan-3-yl) methanesulfonate?

Methane;(4-methyloxolan-3-yl) methanesulfonate has a molecular weight of 196.27 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methane;(4-methyloxolan-3-yl) methanesulfonate is sourced from PubChem (CID 159316160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159316160 — identifiers, structure, computed properties (public domain)

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