3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid

C9H16F2O5S — CID 88560758

IUPAC3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OCC(F)(F)CS(=O)(=O)O
InChIInChI=1S/C9H16F2O5S/c1-4-8(2,3)7(12)16-5-9(10,11)6-17(13,14)15/h4-6H2,1-3H3,(H,13,14,15)
InChIKeyNXNKWZALBBFONF-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.49
Rot. Bonds6

About 3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid

3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid (PubChem CID 88560758) has the molecular formula C9H16F2O5S and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid
PubChem CID88560758
Molecular FormulaC9H16F2O5S
Molecular Weight274.28 g/mol
Exact Mass274.07
IUPAC Name3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OCC(F)(F)CS(=O)(=O)O
InChIInChI=1S/C9H16F2O5S/c1-4-8(2,3)7(12)16-5-9(10,11)6-17(13,14)15/h4-6H2,1-3H3,(H,13,14,15)
InChIKeyNXNKWZALBBFONF-UHFFFAOYSA-N
XLogP1.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.49
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 3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid (CID 88560758) is 3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid is CCC(C)(C)C(=O)OCC(F)(F)CS(=O)(=O)O.
What is the InChIKey of 3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid?
The InChIKey is NXNKWZALBBFONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O5S/c1-4-8(2,3)7(12)16-5-9(10,11)6-17(13,14)15/h4-6H2,1-3H3,(H,13,14,15).
What are the key properties of 3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid?
3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid has a molecular weight of 274.28 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoyloxy)-2,2-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 88560758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).