1,1-difluoropentane-1-sulfonic acid

C5H10F2O3S — CID 54097212

IUPAC1,1-difluoropentane-1-sulfonic acid
SMILESCCCCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H10F2O3S/c1-2-3-4-5(6,7)11(8,9)10/h2-4H2,1H3,(H,8,9,10)
InChIKeyWOTNRHMBVPWPJJ-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.66
Rot. Bonds4

About 1,1-difluoropentane-1-sulfonic acid

1,1-difluoropentane-1-sulfonic acid (PubChem CID 54097212) has the molecular formula C5H10F2O3S and a molecular weight of 188.19 g/mol. Its IUPAC name is 1,1-difluoropentane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoropentane-1-sulfonic acid
PubChem CID54097212
Molecular FormulaC5H10F2O3S
Molecular Weight188.19 g/mol
Exact Mass188.03
IUPAC Name1,1-difluoropentane-1-sulfonic acid
SMILESCCCCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H10F2O3S/c1-2-3-4-5(6,7)11(8,9)10/h2-4H2,1H3,(H,8,9,10)
InChIKeyWOTNRHMBVPWPJJ-UHFFFAOYSA-N
XLogP1.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,1-difluoropentane-1-sulfonic acid?
The IUPAC name of 1,1-difluoropentane-1-sulfonic acid (CID 54097212) is 1,1-difluoropentane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoropentane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoropentane-1-sulfonic acid is CCCCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoropentane-1-sulfonic acid?
The InChIKey is WOTNRHMBVPWPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2O3S/c1-2-3-4-5(6,7)11(8,9)10/h2-4H2,1H3,(H,8,9,10).
What are the key properties of 1,1-difluoropentane-1-sulfonic acid?
1,1-difluoropentane-1-sulfonic acid has a molecular weight of 188.19 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoropentane-1-sulfonic acid is sourced from PubChem (CID 54097212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).