2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid

C10H18F2O5S — CID 159477294

IUPAC2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid
SMILESCC(C)CC(C)CC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H18F2O5S/c1-7(2)4-8(3)5-9(13)17-6-10(11,12)18(14,15)16/h7-8H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyWEPJAOJSDTYKJT-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.08
Rot. Bonds7

About 2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid

2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid (PubChem CID 159477294) has the molecular formula C10H18F2O5S and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid
PubChem CID159477294
Molecular FormulaC10H18F2O5S
Molecular Weight288.31 g/mol
Exact Mass288.08
IUPAC Name2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid
SMILESCC(C)CC(C)CC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H18F2O5S/c1-7(2)4-8(3)5-9(13)17-6-10(11,12)18(14,15)16/h7-8H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyWEPJAOJSDTYKJT-UHFFFAOYSA-N
XLogP2.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid (CID 159477294) is 2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid is CC(C)CC(C)CC(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid?
The InChIKey is WEPJAOJSDTYKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O5S/c1-7(2)4-8(3)5-9(13)17-6-10(11,12)18(14,15)16/h7-8H,4-6H2,1-3H3,(H,14,15,16).
What are the key properties of 2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid?
2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid has a molecular weight of 288.31 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 159477294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).