2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid

C8H15FO5S — CID 150061064

IUPAC2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C(C)(C)C)C(F)S(=O)(=O)O
InChIInChI=1S/C8H15FO5S/c1-5(6(9)15(11,12)13)14-7(10)8(2,3)4/h5-6H,1-4H3,(H,11,12,13)
InChIKeyDNHNNYHPCLPKRC-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.15
Rot. Bonds3

About 2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid

2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid (PubChem CID 150061064) has the molecular formula C8H15FO5S and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid
PubChem CID150061064
Molecular FormulaC8H15FO5S
Molecular Weight242.27 g/mol
Exact Mass242.06
IUPAC Name2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C(C)(C)C)C(F)S(=O)(=O)O
InChIInChI=1S/C8H15FO5S/c1-5(6(9)15(11,12)13)14-7(10)8(2,3)4/h5-6H,1-4H3,(H,11,12,13)
InChIKeyDNHNNYHPCLPKRC-UHFFFAOYSA-N
XLogP1.15
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.15
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 2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid (CID 150061064) is 2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid is CC(OC(=O)C(C)(C)C)C(F)S(=O)(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid?
The InChIKey is DNHNNYHPCLPKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO5S/c1-5(6(9)15(11,12)13)14-7(10)8(2,3)4/h5-6H,1-4H3,(H,11,12,13).
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid?
2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid has a molecular weight of 242.27 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)-1-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 150061064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).