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

C10H18F2O5S — CID 88560757

IUPAC4-(2,2-dimethylbutanoyloxy)-1,1-difluorobutane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OCCCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H18F2O5S/c1-4-9(2,3)8(13)17-7-5-6-10(11,12)18(14,15)16/h4-7H2,1-3H3,(H,14,15,16)
InChIKeyPEMXTXKBESPQHB-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.23
Rot. Bonds7

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

4-(2,2-dimethylbutanoyloxy)-1,1-difluorobutane-1-sulfonic acid (PubChem CID 88560757) has the molecular formula C10H18F2O5S and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-(2,2-dimethylbutanoyloxy)-1,1-difluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2,2-dimethylbutanoyloxy)-1,1-difluorobutane-1-sulfonic acid
PubChem CID88560757
Molecular FormulaC10H18F2O5S
Molecular Weight288.31 g/mol
Exact Mass288.08
IUPAC Name4-(2,2-dimethylbutanoyloxy)-1,1-difluorobutane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OCCCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H18F2O5S/c1-4-9(2,3)8(13)17-7-5-6-10(11,12)18(14,15)16/h4-7H2,1-3H3,(H,14,15,16)
InChIKeyPEMXTXKBESPQHB-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1,1-difluorobutane-1-sulfonic acid?
The IUPAC name of 4-(2,2-dimethylbutanoyloxy)-1,1-difluorobutane-1-sulfonic acid (CID 88560757) is 4-(2,2-dimethylbutanoyloxy)-1,1-difluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(2,2-dimethylbutanoyloxy)-1,1-difluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(2,2-dimethylbutanoyloxy)-1,1-difluorobutane-1-sulfonic acid is CCC(C)(C)C(=O)OCCCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 4-(2,2-dimethylbutanoyloxy)-1,1-difluorobutane-1-sulfonic acid?
The InChIKey is PEMXTXKBESPQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O5S/c1-4-9(2,3)8(13)17-7-5-6-10(11,12)18(14,15)16/h4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 4-(2,2-dimethylbutanoyloxy)-1,1-difluorobutane-1-sulfonic acid?
4-(2,2-dimethylbutanoyloxy)-1,1-difluorobutane-1-sulfonic acid has a molecular weight of 288.31 g/mol, XLogP of 2.23, 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)-1,1-difluorobutane-1-sulfonic acid is sourced from PubChem (CID 88560757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).