4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate

C18H8F6O6-2 — CID 7158824

IUPAC4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate
SMILESO=C([O-])c1ccc(O[C@@]2(F)C(F)(F)C(F)(F)[C@]2(F)Oc2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C18H10F6O6/c19-15(20)16(21,22)18(24,30-12-7-3-10(4-8-12)14(27)28)17(15,23)29-11-5-1-9(2-6-11)13(25)26/h1-8H,(H,25,26)(H,27,28)/p-2/t17-,18-/m0/s1
InChIKeyAUTFDDDGQZIXCF-ROUUACIJSA-L
MW434.24 g/mol
LogP1.49
Rot. Bonds6

About 4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate

4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate (PubChem CID 7158824) has the molecular formula C18H8F6O6-2 and a molecular weight of 434.24 g/mol. Its IUPAC name is 4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate.

Molecular Properties

Compound Name4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate
PubChem CID7158824
Molecular FormulaC18H8F6O6-2
Molecular Weight434.24 g/mol
Exact Mass434.02
IUPAC Name4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate
SMILESO=C([O-])c1ccc(O[C@@]2(F)C(F)(F)C(F)(F)[C@]2(F)Oc2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C18H10F6O6/c19-15(20)16(21,22)18(24,30-12-7-3-10(4-8-12)14(27)28)17(15,23)29-11-5-1-9(2-6-11)13(25)26/h1-8H,(H,25,26)(H,27,28)/p-2/t17-,18-/m0/s1
InChIKeyAUTFDDDGQZIXCF-ROUUACIJSA-L
XLogP1.49
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2,2-trifluoroethenoxy)benzoate
CID 7171801
4-[4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-hydroxyphenyl)sulfonylphenoxy]cyclobutyl]oxyphenyl]sulfonylphenol
CID 155313256
terephthalate;vanadium(4+)
CID 157213578
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
4-(4-fluorophenoxy)benzoate
CID 7009390
1-(4-fluorophenyl)sulfonyl-4-[1,2,2,3,3,4-hexafluoro-4-[4-(4-fluorophenyl)sulfonylphenoxy]cyclobutyl]oxybenzene
CID 164800259
azanium;sodium;terephthalate
CID 18352242
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
4-[1-(4-carbonochloridoylphenoxy)-2,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoyl chloride
CID 88512011
disodium;ethene;terephthalate
CID 175257755
4-(3-bromo-2-oxopropoxy)benzoate
CID 155784630

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate?
The IUPAC name of 4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate (CID 7158824) is 4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate.
What is the SMILES notation for 4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate?
The canonical SMILES for 4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate is O=C([O-])c1ccc(O[C@@]2(F)C(F)(F)C(F)(F)[C@]2(F)Oc2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate?
The InChIKey is AUTFDDDGQZIXCF-ROUUACIJSA-L. The full InChI is InChI=1S/C18H10F6O6/c19-15(20)16(21,22)18(24,30-12-7-3-10(4-8-12)14(27)28)17(15,23)29-11-5-1-9(2-6-11)13(25)26/h1-8H,(H,25,26)(H,27,28)/p-2/t17-,18-/m0/s1.
What are the key properties of 4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate?
4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate has a molecular weight of 434.24 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-2-(4-carboxylatophenoxy)-1,2,3,3,4,4-hexafluorocyclobutyl]oxybenzoate is sourced from PubChem (CID 7158824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).