4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid

C10H18F2O5S — CID 89393857

IUPAC4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OCCC(F)(F)CS(=O)(=O)O
InChIInChI=1S/C10H18F2O5S/c1-4-9(2,3)8(13)17-6-5-10(11,12)7-18(14,15)16/h4-7H2,1-3H3,(H,14,15,16)
InChIKeyXMEJHCKCYDTTDA-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.88
Rot. Bonds7

About 4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid

4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid (PubChem CID 89393857) has the molecular formula C10H18F2O5S and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid
PubChem CID89393857
Molecular FormulaC10H18F2O5S
Molecular Weight288.31 g/mol
Exact Mass288.08
IUPAC Name4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OCCC(F)(F)CS(=O)(=O)O
InChIInChI=1S/C10H18F2O5S/c1-4-9(2,3)8(13)17-6-5-10(11,12)7-18(14,15)16/h4-7H2,1-3H3,(H,14,15,16)
InChIKeyXMEJHCKCYDTTDA-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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-difluorobutane-1-sulfonic acid?
The IUPAC name of 4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid (CID 89393857) is 4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid is CCC(C)(C)C(=O)OCCC(F)(F)CS(=O)(=O)O.
What is the InChIKey of 4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid?
The InChIKey is XMEJHCKCYDTTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O5S/c1-4-9(2,3)8(13)17-6-5-10(11,12)7-18(14,15)16/h4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid?
4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid has a molecular weight of 288.31 g/mol, XLogP of 1.88, 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-difluorobutane-1-sulfonic acid is sourced from PubChem (CID 89393857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).