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

C18H14F6O8S2 — CID 58868343

IUPAC5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(-c2ccc(OC3(F)C(C)(F)C(F)(F)C3(F)F)c(SOOO)c2)cc1S(=O)(=O)O
InChIInChI=1S/C18H14F6O8S2/c1-15(19)16(20,21)17(22,23)18(15,24)30-11-5-3-9(7-13(11)33-32-31-25)10-4-6-12(29-2)14(8-10)34(26,27)28/h3-8,25H,1-2H3,(H,26,27,28)
InChIKeyBWLFEXAQXLMCHR-UHFFFAOYSA-N
MW536.42 g/mol
LogP5.09
Rot. Bonds8

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

5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid (PubChem CID 58868343) has the molecular formula C18H14F6O8S2 and a molecular weight of 536.42 g/mol. Its IUPAC name is 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid
PubChem CID58868343
Molecular FormulaC18H14F6O8S2
Molecular Weight536.42 g/mol
Exact Mass536.00
IUPAC Name5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(-c2ccc(OC3(F)C(C)(F)C(F)(F)C3(F)F)c(SOOO)c2)cc1S(=O)(=O)O
InChIInChI=1S/C18H14F6O8S2/c1-15(19)16(20,21)17(22,23)18(15,24)30-11-5-3-9(7-13(11)33-32-31-25)10-4-6-12(29-2)14(8-10)34(26,27)28/h3-8,25H,1-2H3,(H,26,27,28)
InChIKeyBWLFEXAQXLMCHR-UHFFFAOYSA-N
XLogP5.09
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 55.09
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-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid?
The IUPAC name of 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid (CID 58868343) is 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid?
The canonical SMILES for 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid is COc1ccc(-c2ccc(OC3(F)C(C)(F)C(F)(F)C3(F)F)c(SOOO)c2)cc1S(=O)(=O)O.
What is the InChIKey of 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid?
The InChIKey is BWLFEXAQXLMCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O8S2/c1-15(19)16(20,21)17(22,23)18(15,24)30-11-5-3-9(7-13(11)33-32-31-25)10-4-6-12(29-2)14(8-10)34(26,27)28/h3-8,25H,1-2H3,(H,26,27,28).
What are the key properties of 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid?
5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid has a molecular weight of 536.42 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 58868343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).