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

C11H21F2O5S+ — CID 162084925

IUPACmethyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate
SMILES[CH2+]OS(=O)(=O)C(F)(F)COCC(O)CCCCCC
InChIInChI=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
InChIKeyLJWLMYUMTCAEAK-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.07
Rot. Bonds11

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 Namemethyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate
PubChem CID162084925
Molecular FormulaC11H21F2O5S+
Molecular Weight303.35 g/mol
Exact Mass303.11
IUPAC Namemethyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate
SMILES[CH2+]OS(=O)(=O)C(F)(F)COCC(O)CCCCCC
InChIInChI=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
InChIKeyLJWLMYUMTCAEAK-UHFFFAOYSA-N
XLogP2.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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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).