bis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol)

C18H14F12I2O8S2 — CID 171927278

IUPACbis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol)
SMILESO=S(=O)(O)C(F)(F)C(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)C(F)(F)F.Oc1ccc(I)cc1.Oc1ccc(I)cc1
InChIInChI=1S/2C6H5IO.2C3H2F6O3S/c2*7-5-1-3-6(8)4-2-5;2*4-1(2(5,6)7)3(8,9)13(10,11)12/h2*1-4,8H;2*1H,(H,10,11,12)
InChIKeyFIYCQEOBIJJNNY-UHFFFAOYSA-N
MW904.22 g/mol
LogP6.73
Rot. Bonds4

About bis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol)

bis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol) (PubChem CID 171927278) has the molecular formula C18H14F12I2O8S2 and a molecular weight of 904.22 g/mol. Its IUPAC name is bis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol).

Molecular Properties

Compound Namebis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol)
PubChem CID171927278
Molecular FormulaC18H14F12I2O8S2
Molecular Weight904.22 g/mol
Exact Mass903.80
IUPAC Namebis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol)
SMILESO=S(=O)(O)C(F)(F)C(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)C(F)(F)F.Oc1ccc(I)cc1.Oc1ccc(I)cc1
InChIInChI=1S/2C6H5IO.2C3H2F6O3S/c2*7-5-1-3-6(8)4-2-5;2*4-1(2(5,6)7)3(8,9)13(10,11)12/h2*1-4,8H;2*1H,(H,10,11,12)
InChIKeyFIYCQEOBIJJNNY-UHFFFAOYSA-N
XLogP6.73
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.22
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol)?
The IUPAC name of bis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol) (CID 171927278) is bis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol).
What is the SMILES notation for bis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol)?
The canonical SMILES for bis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol) is O=S(=O)(O)C(F)(F)C(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)C(F)(F)F.Oc1ccc(I)cc1.Oc1ccc(I)cc1.
What is the InChIKey of bis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol)?
The InChIKey is FIYCQEOBIJJNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5IO.2C3H2F6O3S/c2*7-5-1-3-6(8)4-2-5;2*4-1(2(5,6)7)3(8,9)13(10,11)12/h2*1-4,8H;2*1H,(H,10,11,12).
What are the key properties of bis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol)?
bis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol) has a molecular weight of 904.22 g/mol, XLogP of 6.73, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid);bis(4-iodophenol) is sourced from PubChem (CID 171927278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).