1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid

C9H16F2O5S — CID 58445647

IUPAC1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid
SMILESCCCC(C)CCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H16F2O5S/c1-3-4-7(2)5-6-16-8(12)9(10,11)17(13,14)15/h7H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyLXWMSTKPRBIMHT-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.84
Rot. Bonds7

About 1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid

1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid (PubChem CID 58445647) has the molecular formula C9H16F2O5S and a molecular weight of 274.28 g/mol. Its IUPAC name is 1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid
PubChem CID58445647
Molecular FormulaC9H16F2O5S
Molecular Weight274.28 g/mol
Exact Mass274.07
IUPAC Name1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid
SMILESCCCC(C)CCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H16F2O5S/c1-3-4-7(2)5-6-16-8(12)9(10,11)17(13,14)15/h7H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyLXWMSTKPRBIMHT-UHFFFAOYSA-N
XLogP1.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethylhexyl 2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate
CID 134926862
2-(Cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 57760356
1,1-Difluoro-2-hexoxy-2-oxoethanesulfonic acid
CID 57853166
1,1-Difluoro-2-heptoxy-2-oxoethanesulfonic acid
CID 57853169
2-(3,3-Dimethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate
CID 57853177
2-(3,3-Dimethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 57853178
1,1,2,2-Tetrafluoro-5-(2-methylbutanoyloxy)pentane-1-sulfonic acid
CID 57925365
1,1-Difluoro-2-[8-(2-methylbutanoyloxy)octoxy]-2-oxoethanesulfonic acid
CID 57925377
2-(2-Ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate
CID 58021571
2-(2-Ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021572
2-(Cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate
CID 58301306
2-(Cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58301307

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid (CID 58445647) is 1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid is CCCC(C)CCOC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid?
The InChIKey is LXWMSTKPRBIMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O5S/c1-3-4-7(2)5-6-16-8(12)9(10,11)17(13,14)15/h7H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid?
1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid has a molecular weight of 274.28 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(3-methylhexoxy)-2-oxoethanesulfonic acid is sourced from PubChem (CID 58445647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).