5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid

C18H14F6O5S — CID 58435904

IUPAC5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(-c2ccc(OC3(F)C(C)(F)C(F)(F)C3(F)F)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C18H14F6O5S/c1-15(19)16(20,21)17(22,23)18(15,24)29-12-6-3-10(4-7-12)11-5-8-13(28-2)14(9-11)30(25,26)27/h3-9H,1-2H3,(H,25,26,27)
InChIKeyALMCLVOTOGLXMD-UHFFFAOYSA-N
MW456.36 g/mol
LogP4.67
Rot. Bonds5

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

5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid (PubChem CID 58435904) has the molecular formula C18H14F6O5S and a molecular weight of 456.36 g/mol. Its IUPAC name is 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid
PubChem CID58435904
Molecular FormulaC18H14F6O5S
Molecular Weight456.36 g/mol
Exact Mass456.05
IUPAC Name5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(-c2ccc(OC3(F)C(C)(F)C(F)(F)C3(F)F)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C18H14F6O5S/c1-15(19)16(20,21)17(22,23)18(15,24)29-12-6-3-10(4-7-12)11-5-8-13(28-2)14(9-11)30(25,26)27/h3-9H,1-2H3,(H,25,26,27)
InChIKeyALMCLVOTOGLXMD-UHFFFAOYSA-N
XLogP4.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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)oxyphenyl]-2-methoxybenzenesulfonic acid?
The IUPAC name of 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid (CID 58435904) is 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid?
The canonical SMILES for 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid is COc1ccc(-c2ccc(OC3(F)C(C)(F)C(F)(F)C3(F)F)cc2)cc1S(=O)(=O)O.
What is the InChIKey of 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid?
The InChIKey is ALMCLVOTOGLXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O5S/c1-15(19)16(20,21)17(22,23)18(15,24)29-12-6-3-10(4-7-12)11-5-8-13(28-2)14(9-11)30(25,26)27/h3-9H,1-2H3,(H,25,26,27).
What are the key properties of 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid?
5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid has a molecular weight of 456.36 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 58435904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).