Methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate

C₁₁H₂₁F₂O₅S+ — CID 162084925

About Methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate

Methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate (PubChem CID 162084925) has the molecular formula C₁₁H₂₁F₂O₅S+ and a molecular weight of 303.35 g/mol. Its IUPAC name is methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate.

Molecular Properties

• Compound Name: Methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate
• PubChem CID: 162084925
• Molecular Formula: C₁₁H₂₁F₂O₅S+
• Molecular Weight: 303.35 g/mol
• Exact Mass: 303.11
• IUPAC Name: methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate
• SMILES: [CH2+]OS(=O)(=O)C(F)(F)COCC(O)CCCCCC
• InChI: InChI=1S/C11H21F2O5S/c1-3-4-5-6-7-10(14)8-18-9-11(12,13)19(15,16)17-2/h10,14H,2-9H2,1H3/q+1
• InChIKey: LJWLMYUMTCAEAK-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.35
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate?

The IUPAC name of Methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate (CID 162084925) is methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate.

What is the SMILES notation for Methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate?

The canonical SMILES for Methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate is [CH2+]OS(=O)(=O)C(F)(F)COCC(O)CCCCCC.

What is the InChIKey of Methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate?

The InChIKey is LJWLMYUMTCAEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2O5S/c1-3-4-5-6-7-10(14)8-18-9-11(12,13)19(15,16)17-2/h10,14H,2-9H2,1H3/q+1.

What are the key properties of Methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate?

Methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate has a molecular weight of 303.35 g/mol, XLogP of 2.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate is sourced from PubChem (CID 162084925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162084925 — identifiers, structure, computed properties (public domain)

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