5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid

C21H14F12O8S2 — CID 58868342

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(OC3(F)C(C)(F)C(F)(F)C3(F)F)c(SOOO)c2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
InChIInChI=1S/C21H14F12O8S2/c1-15(22)17(23,24)18(25,26)19(15,27)39-11-5-3-9(7-13(11)42-41-40-34)16(20(28,29)30,21(31,32)33)10-4-6-12(38-2)14(8-10)43(35,36)37/h3-8,34H,1-2H3,(H,35,36,37)
InChIKeyVJIUZHHTPAEMSE-UHFFFAOYSA-N
MW686.45 g/mol
LogP6.84
Rot. Bonds9

About 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid

5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid (PubChem CID 58868342) has the molecular formula C21H14F12O8S2 and a molecular weight of 686.45 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
PubChem CID58868342
Molecular FormulaC21H14F12O8S2
Molecular Weight686.45 g/mol
Exact Mass685.99
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(OC3(F)C(C)(F)C(F)(F)C3(F)F)c(SOOO)c2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
InChIInChI=1S/C21H14F12O8S2/c1-15(22)17(23,24)18(25,26)19(15,27)39-11-5-3-9(7-13(11)42-41-40-34)16(20(28,29)30,21(31,32)33)10-4-6-12(38-2)14(8-10)43(35,36)37/h3-8,34H,1-2H3,(H,35,36,37)
InChIKeyVJIUZHHTPAEMSE-UHFFFAOYSA-N
XLogP6.84
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.45
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid (CID 58868342) is 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid is COc1ccc(C(c2ccc(OC3(F)C(C)(F)C(F)(F)C3(F)F)c(SOOO)c2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?
The InChIKey is VJIUZHHTPAEMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F12O8S2/c1-15(22)17(23,24)18(25,26)19(15,27)39-11-5-3-9(7-13(11)42-41-40-34)16(20(28,29)30,21(31,32)33)10-4-6-12(38-2)14(8-10)43(35,36)37/h3-8,34H,1-2H3,(H,35,36,37).
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?
5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid has a molecular weight of 686.45 g/mol, XLogP of 6.84, 9 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-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 58868342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).