bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol

C7H10F10O8S2 — CID 87128063

IUPACbis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol
SMILESCC(O)CO.O=S(=O)(O)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C3H8O2.2C2HF5O3S/c1-3(5)2-4;2*3-1(4,5)2(6,7)11(8,9)10/h3-5H,2H2,1H3;2*(H,8,9,10)
InChIKeyOFDIGMUTJKRLFB-UHFFFAOYSA-N
MW476.26 g/mol
LogP1.42
Rot. Bonds3

About bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol

bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol (PubChem CID 87128063) has the molecular formula C7H10F10O8S2 and a molecular weight of 476.26 g/mol. Its IUPAC name is bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol.

Molecular Properties

Compound Namebis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol
PubChem CID87128063
Molecular FormulaC7H10F10O8S2
Molecular Weight476.26 g/mol
Exact Mass475.97
IUPAC Namebis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol
SMILESCC(O)CO.O=S(=O)(O)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C3H8O2.2C2HF5O3S/c1-3(5)2-4;2*3-1(4,5)2(6,7)11(8,9)10/h3-5H,2H2,1H3;2*(H,8,9,10)
InChIKeyOFDIGMUTJKRLFB-UHFFFAOYSA-N
XLogP1.42
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.26
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol?
The IUPAC name of bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol (CID 87128063) is bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol.
What is the SMILES notation for bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol?
The canonical SMILES for bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol is CC(O)CO.O=S(=O)(O)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol?
The InChIKey is OFDIGMUTJKRLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.2C2HF5O3S/c1-3(5)2-4;2*3-1(4,5)2(6,7)11(8,9)10/h3-5H,2H2,1H3;2*(H,8,9,10).
What are the key properties of bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol?
bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol has a molecular weight of 476.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,2-pentafluoroethanesulfonic acid);propane-1,2-diol is sourced from PubChem (CID 87128063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).