Methyl propan-2-ylsulfonylformate

C₅H₁₀O₄S — CID 117037052

About Methyl propan-2-ylsulfonylformate

Methyl propan-2-ylsulfonylformate (PubChem CID 117037052) has the molecular formula C₅H₁₀O₄S and a molecular weight of 166.20 g/mol. Its IUPAC name is methyl propan-2-ylsulfonylformate.

Molecular Properties

• Compound Name: Methyl propan-2-ylsulfonylformate
• PubChem CID: 117037052
• Molecular Formula: C₅H₁₀O₄S
• Molecular Weight: 166.20 g/mol
• Exact Mass: 166.03
• IUPAC Name: methyl propan-2-ylsulfonylformate
• SMILES: COC(=O)S(=O)(=O)C(C)C
• InChI: InChI=1S/C5H10O4S/c1-4(2)10(7,8)5(6)9-3/h4H,1-3H3
• InChIKey: KDSYYQZYFJXRMR-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	166.20
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl propan-2-ylsulfonylformate?

The IUPAC name of Methyl propan-2-ylsulfonylformate (CID 117037052) is methyl propan-2-ylsulfonylformate.

What is the SMILES notation for Methyl propan-2-ylsulfonylformate?

The canonical SMILES for Methyl propan-2-ylsulfonylformate is COC(=O)S(=O)(=O)C(C)C.

What is the InChIKey of Methyl propan-2-ylsulfonylformate?

The InChIKey is KDSYYQZYFJXRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-4(2)10(7,8)5(6)9-3/h4H,1-3H3.

What are the key properties of Methyl propan-2-ylsulfonylformate?

Methyl propan-2-ylsulfonylformate has a molecular weight of 166.20 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl propan-2-ylsulfonylformate is sourced from PubChem (CID 117037052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117037052 — identifiers, structure, computed properties (public domain)

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