5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid

C19H8F12O8S2 — CID 59652968

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(C(c2ccc(OC(F)=C(F)F)c(SOOO)c2)(C(F)(F)F)C(F)(F)F)ccc1OC(F)=C(F)F
InChIInChI=1S/C19H8F12O8S2/c20-13(21)15(24)36-9-3-1-7(5-11(9)40-39-38-32)17(18(26,27)28,19(29,30)31)8-2-4-10(37-16(25)14(22)23)12(6-8)41(33,34)35/h1-6,32H,(H,33,34,35)
InChIKeyRECBECZPHRNVJN-UHFFFAOYSA-N
MW656.38 g/mol
LogP7.60
Rot. Bonds10

About 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid

5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid (PubChem CID 59652968) has the molecular formula C19H8F12O8S2 and a molecular weight of 656.38 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid
PubChem CID59652968
Molecular FormulaC19H8F12O8S2
Molecular Weight656.38 g/mol
Exact Mass655.95
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(C(c2ccc(OC(F)=C(F)F)c(SOOO)c2)(C(F)(F)F)C(F)(F)F)ccc1OC(F)=C(F)F
InChIInChI=1S/C19H8F12O8S2/c20-13(21)15(24)36-9-3-1-7(5-11(9)40-39-38-32)17(18(26,27)28,19(29,30)31)8-2-4-10(37-16(25)14(22)23)12(6-8)41(33,34)35/h1-6,32H,(H,33,34,35)
InChIKeyRECBECZPHRNVJN-UHFFFAOYSA-N
XLogP7.60
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.38
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid (CID 59652968) is 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid is O=S(=O)(O)c1cc(C(c2ccc(OC(F)=C(F)F)c(SOOO)c2)(C(F)(F)F)C(F)(F)F)ccc1OC(F)=C(F)F.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid?
The InChIKey is RECBECZPHRNVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F12O8S2/c20-13(21)15(24)36-9-3-1-7(5-11(9)40-39-38-32)17(18(26,27)28,19(29,30)31)8-2-4-10(37-16(25)14(22)23)12(6-8)41(33,34)35/h1-6,32H,(H,33,34,35).
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid?
5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid has a molecular weight of 656.38 g/mol, XLogP of 7.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2-trifluoroethenoxy)-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonic acid is sourced from PubChem (CID 59652968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).