[3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate

C29H28F4O6S — CID 91609309

IUPAC[3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate
SMILESCCC=CC=CCC(c1ccccc1)c1cccc(OS(=O)(=O)C(F)(F)C(F)(F)CCOC(=O)c2ccco2)c1
InChIInChI=1S/C29H28F4O6S/c1-2-3-4-5-9-16-25(22-12-7-6-8-13-22)23-14-10-15-24(21-23)39-40(35,36)29(32,33)28(30,31)18-20-38-27(34)26-17-11-19-37-26/h3-15,17,19,21,25H,2,16,18,20H2,1H3
InChIKeyBITRTCYNPVDMJH-UHFFFAOYSA-N
MW580.60 g/mol
LogP7.51
Rot. Bonds14

About [3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate

[3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate (PubChem CID 91609309) has the molecular formula C29H28F4O6S and a molecular weight of 580.60 g/mol. Its IUPAC name is [3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate.

Molecular Properties

Compound Name[3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate
PubChem CID91609309
Molecular FormulaC29H28F4O6S
Molecular Weight580.60 g/mol
Exact Mass580.15
IUPAC Name[3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate
SMILESCCC=CC=CCC(c1ccccc1)c1cccc(OS(=O)(=O)C(F)(F)C(F)(F)CCOC(=O)c2ccco2)c1
InChIInChI=1S/C29H28F4O6S/c1-2-3-4-5-9-16-25(22-12-7-6-8-13-22)23-14-10-15-24(21-23)39-40(35,36)29(32,33)28(30,31)18-20-38-27(34)26-17-11-19-37-26/h3-15,17,19,21,25H,2,16,18,20H2,1H3
InChIKeyBITRTCYNPVDMJH-UHFFFAOYSA-N
XLogP7.51
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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CID 262304
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CID 3137246
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 71712723
2-(Ethoxycarbonyl)-4,6-diphenylpyranium trifluoromethanesulfonate
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[2-[4-(1-Phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate
CID 11091813
4-(4-Propylcyclohexyl)phenyl furan-2-carboxylate
CID 3947935
2-Fluoro[1,1'-biphenyl]-4-yl 2-furoate
CID 2767860
Ethyl 4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)furan-2-carboxylate
CID 22181928
Methyl 4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)furan-2-carboxylate
CID 22181958
Ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)furan-2-carboxylate
CID 53653140
2-[3-[2-Oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate
CID 59776110
Methyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)furan-2-carboxylate
CID 69648320

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate?
The IUPAC name of [3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate (CID 91609309) is [3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate.
What is the SMILES notation for [3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate?
The canonical SMILES for [3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate is CCC=CC=CCC(c1ccccc1)c1cccc(OS(=O)(=O)C(F)(F)C(F)(F)CCOC(=O)c2ccco2)c1.
What is the InChIKey of [3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate?
The InChIKey is BITRTCYNPVDMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4O6S/c1-2-3-4-5-9-16-25(22-12-7-6-8-13-22)23-14-10-15-24(21-23)39-40(35,36)29(32,33)28(30,31)18-20-38-27(34)26-17-11-19-37-26/h3-15,17,19,21,25H,2,16,18,20H2,1H3.
What are the key properties of [3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate?
[3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate has a molecular weight of 580.60 g/mol, XLogP of 7.51, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4-tetrafluoro-4-[3-(1-phenylocta-3,5-dienyl)phenoxy]sulfonylbutyl] furan-2-carboxylate is sourced from PubChem (CID 91609309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).