bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid

C6H6F12O5S — CID 71441894

IUPACbis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid
SMILESO=S(O)O.OC(C(F)(F)F)C(F)(F)F.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C3H2F6O.H2O3S/c2*4-2(5,6)1(10)3(7,8)9;1-4(2)3/h2*1,10H;(H2,1,2,3)
InChIKeyJUTDKBFMBFCEBN-UHFFFAOYSA-N
MW418.15 g/mol
LogP2.62
Rot. Bonds

About bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid

bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid (PubChem CID 71441894) has the molecular formula C6H6F12O5S and a molecular weight of 418.15 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid.

Molecular Properties

Compound Namebis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid
PubChem CID71441894
Molecular FormulaC6H6F12O5S
Molecular Weight418.15 g/mol
Exact Mass417.97
IUPAC Namebis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid
SMILESO=S(O)O.OC(C(F)(F)F)C(F)(F)F.OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C3H2F6O.H2O3S/c2*4-2(5,6)1(10)3(7,8)9;1-4(2)3/h2*1,10H;(H2,1,2,3)
InChIKeyJUTDKBFMBFCEBN-UHFFFAOYSA-N
XLogP2.62
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.15
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid?
The IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid (CID 71441894) is bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid.
What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid?
The canonical SMILES for bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid is O=S(O)O.OC(C(F)(F)F)C(F)(F)F.OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid?
The InChIKey is JUTDKBFMBFCEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H2F6O.H2O3S/c2*4-2(5,6)1(10)3(7,8)9;1-4(2)3/h2*1,10H;(H2,1,2,3).
What are the key properties of bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid?
bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid has a molecular weight of 418.15 g/mol, XLogP of 2.62, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid is sourced from PubChem (CID 71441894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).