5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid

C11H20F2O5S — CID 88560756

IUPAC5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OCCCC(F)(F)CS(=O)(=O)O
InChIInChI=1S/C11H20F2O5S/c1-4-10(2,3)9(14)18-7-5-6-11(12,13)8-19(15,16)17/h4-8H2,1-3H3,(H,15,16,17)
InChIKeyZPWLFOMGLWNIBG-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.27
Rot. Bonds8

About 5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid

5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid (PubChem CID 88560756) has the molecular formula C11H20F2O5S and a molecular weight of 302.34 g/mol. Its IUPAC name is 5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid.

Molecular Properties

Compound Name5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid
PubChem CID88560756
Molecular FormulaC11H20F2O5S
Molecular Weight302.34 g/mol
Exact Mass302.10
IUPAC Name5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OCCCC(F)(F)CS(=O)(=O)O
InChIInChI=1S/C11H20F2O5S/c1-4-10(2,3)9(14)18-7-5-6-11(12,13)8-19(15,16)17/h4-8H2,1-3H3,(H,15,16,17)
InChIKeyZPWLFOMGLWNIBG-UHFFFAOYSA-N
XLogP2.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.27
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 5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid?
The IUPAC name of 5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid (CID 88560756) is 5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid.
What is the SMILES notation for 5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid?
The canonical SMILES for 5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid is CCC(C)(C)C(=O)OCCCC(F)(F)CS(=O)(=O)O.
What is the InChIKey of 5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid?
The InChIKey is ZPWLFOMGLWNIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O5S/c1-4-10(2,3)9(14)18-7-5-6-11(12,13)8-19(15,16)17/h4-8H2,1-3H3,(H,15,16,17).
What are the key properties of 5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid?
5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid has a molecular weight of 302.34 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutanoyloxy)-2,2-difluoropentane-1-sulfonic acid is sourced from PubChem (CID 88560756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).