4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid

C11H20F2O5S — CID 89393859

IUPAC4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OCC(C)C(F)(F)CS(=O)(=O)O
InChIInChI=1S/C11H20F2O5S/c1-5-10(3,4)9(14)18-6-8(2)11(12,13)7-19(15,16)17/h8H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyGEMLODLGKKDESQ-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.12
Rot. Bonds7

About 4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid

4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid (PubChem CID 89393859) has the molecular formula C11H20F2O5S and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid
PubChem CID89393859
Molecular FormulaC11H20F2O5S
Molecular Weight302.34 g/mol
Exact Mass302.10
IUPAC Name4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OCC(C)C(F)(F)CS(=O)(=O)O
InChIInChI=1S/C11H20F2O5S/c1-5-10(3,4)9(14)18-6-8(2)11(12,13)7-19(15,16)17/h8H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyGEMLODLGKKDESQ-UHFFFAOYSA-N
XLogP2.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.12
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 4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid?
The IUPAC name of 4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid (CID 89393859) is 4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid.
What is the SMILES notation for 4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid?
The canonical SMILES for 4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid is CCC(C)(C)C(=O)OCC(C)C(F)(F)CS(=O)(=O)O.
What is the InChIKey of 4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid?
The InChIKey is GEMLODLGKKDESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O5S/c1-5-10(3,4)9(14)18-6-8(2)11(12,13)7-19(15,16)17/h8H,5-7H2,1-4H3,(H,15,16,17).
What are the key properties of 4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid?
4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid has a molecular weight of 302.34 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutanoyloxy)-2,2-difluoro-3-methylbutane-1-sulfonic acid is sourced from PubChem (CID 89393859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).