1,1-difluoroethanol;methanesulfonic acid

C3H8F2O4S — CID 174951168

IUPAC1,1-difluoroethanol;methanesulfonic acid
SMILESCC(O)(F)F.CS(=O)(=O)O
InChIInChI=1S/C2H4F2O.CH4O3S/c1-2(3,4)5;1-5(2,3)4/h5H,1H3;1H3,(H,2,3,4)
InChIKeyHLEKQODNXDFNCK-UHFFFAOYSA-N
MW178.16 g/mol
LogP0.10
Rot. Bonds

About 1,1-difluoroethanol;methanesulfonic acid

1,1-difluoroethanol;methanesulfonic acid (PubChem CID 174951168) has the molecular formula C3H8F2O4S and a molecular weight of 178.16 g/mol. Its IUPAC name is 1,1-difluoroethanol;methanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoroethanol;methanesulfonic acid
PubChem CID174951168
Molecular FormulaC3H8F2O4S
Molecular Weight178.16 g/mol
Exact Mass178.01
IUPAC Name1,1-difluoroethanol;methanesulfonic acid
SMILESCC(O)(F)F.CS(=O)(=O)O
InChIInChI=1S/C2H4F2O.CH4O3S/c1-2(3,4)5;1-5(2,3)4/h5H,1H3;1H3,(H,2,3,4)
InChIKeyHLEKQODNXDFNCK-UHFFFAOYSA-N
XLogP0.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-difluoroethanol;methanesulfonic acid?
The IUPAC name of 1,1-difluoroethanol;methanesulfonic acid (CID 174951168) is 1,1-difluoroethanol;methanesulfonic acid.
What is the SMILES notation for 1,1-difluoroethanol;methanesulfonic acid?
The canonical SMILES for 1,1-difluoroethanol;methanesulfonic acid is CC(O)(F)F.CS(=O)(=O)O.
What is the InChIKey of 1,1-difluoroethanol;methanesulfonic acid?
The InChIKey is HLEKQODNXDFNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4F2O.CH4O3S/c1-2(3,4)5;1-5(2,3)4/h5H,1H3;1H3,(H,2,3,4).
What are the key properties of 1,1-difluoroethanol;methanesulfonic acid?
1,1-difluoroethanol;methanesulfonic acid has a molecular weight of 178.16 g/mol, XLogP of 0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethanol;methanesulfonic acid is sourced from PubChem (CID 174951168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).