bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol

C11H10F18O8S2 — CID 87127980

IUPACbis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol
SMILESCC(O)CO.O=S(=O)(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.O=S(=O)(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C4HF9O3S.C3H8O2/c2*5-2(6,7)1(3(8,9)10,4(11,12)13)17(14,15)16;1-3(5)2-4/h2*(H,14,15,16);3-5H,2H2,1H3
InChIKeyWIMIHEFDWGJCLN-UHFFFAOYSA-N
MW676.29 g/mol
LogP3.96
Rot. Bonds3

About bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol

bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol (PubChem CID 87127980) has the molecular formula C11H10F18O8S2 and a molecular weight of 676.29 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol.

Molecular Properties

Compound Namebis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol
PubChem CID87127980
Molecular FormulaC11H10F18O8S2
Molecular Weight676.29 g/mol
Exact Mass675.95
IUPAC Namebis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol
SMILESCC(O)CO.O=S(=O)(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.O=S(=O)(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C4HF9O3S.C3H8O2/c2*5-2(6,7)1(3(8,9)10,4(11,12)13)17(14,15)16;1-3(5)2-4/h2*(H,14,15,16);3-5H,2H2,1H3
InChIKeyWIMIHEFDWGJCLN-UHFFFAOYSA-N
XLogP3.96
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.29
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol?
The IUPAC name of bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol (CID 87127980) is bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol.
What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol?
The canonical SMILES for bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol is CC(O)CO.O=S(=O)(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.O=S(=O)(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol?
The InChIKey is WIMIHEFDWGJCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4HF9O3S.C3H8O2/c2*5-2(6,7)1(3(8,9)10,4(11,12)13)17(14,15)16;1-3(5)2-4/h2*(H,14,15,16);3-5H,2H2,1H3.
What are the key properties of bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol?
bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol has a molecular weight of 676.29 g/mol, XLogP of 3.96, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonic acid);propane-1,2-diol is sourced from PubChem (CID 87127980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).