4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride

C33H22F10O5S — CID 18739175

IUPAC4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride
SMILESCc1ccc(C(C)(c2ccc(OC(F)=C(F)F)cc2)c2ccc(OC3(F)C(F)(F)C(F)(F)C3(F)Oc3ccc(S(=O)(=O)F)cc3)cc2)cc1
InChIInChI=1S/C33H22F10O5S/c1-19-3-5-20(6-4-19)29(2,21-7-11-23(12-8-21)46-28(36)27(34)35)22-9-13-24(14-10-22)47-32(41)30(37,38)31(39,40)33(32,42)48-25-15-17-26(18-16-25)49(43,44)45/h3-18H,1-2H3
InChIKeyLVBLXDWWZGZORS-UHFFFAOYSA-N
MW720.58 g/mol
LogP9.50
Rot. Bonds10

About 4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride

4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride (PubChem CID 18739175) has the molecular formula C33H22F10O5S and a molecular weight of 720.58 g/mol. Its IUPAC name is 4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride
PubChem CID18739175
Molecular FormulaC33H22F10O5S
Molecular Weight720.58 g/mol
Exact Mass720.10
IUPAC Name4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride
SMILESCc1ccc(C(C)(c2ccc(OC(F)=C(F)F)cc2)c2ccc(OC3(F)C(F)(F)C(F)(F)C3(F)Oc3ccc(S(=O)(=O)F)cc3)cc2)cc1
InChIInChI=1S/C33H22F10O5S/c1-19-3-5-20(6-4-19)29(2,21-7-11-23(12-8-21)46-28(36)27(34)35)22-9-13-24(14-10-22)47-32(41)30(37,38)31(39,40)33(32,42)48-25-15-17-26(18-16-25)49(43,44)45/h3-18H,1-2H3
InChIKeyLVBLXDWWZGZORS-UHFFFAOYSA-N
XLogP9.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.58
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[1,1,1,3,3,3-Hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate
CID 18625044
(4-Methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate
CID 18683142
4-[1,2,2,3,3,4-Hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl chloride
CID 18739174
1-(1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene
CID 18996448
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene
CID 18996449
1-(2-Phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996457
1-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996464
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene
CID 18996468
1-(1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996469
4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 20651921
[4-[4-[4-[4-(Trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate
CID 22336491
[1-[4-[4-(Difluoromethoxy)-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]methyl benzenesulfonate
CID 23364768

Frequently Asked Questions

What is the IUPAC name of 4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride?
The IUPAC name of 4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride (CID 18739175) is 4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride.
What is the SMILES notation for 4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride?
The canonical SMILES for 4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride is Cc1ccc(C(C)(c2ccc(OC(F)=C(F)F)cc2)c2ccc(OC3(F)C(F)(F)C(F)(F)C3(F)Oc3ccc(S(=O)(=O)F)cc3)cc2)cc1.
What is the InChIKey of 4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride?
The InChIKey is LVBLXDWWZGZORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F10O5S/c1-19-3-5-20(6-4-19)29(2,21-7-11-23(12-8-21)46-28(36)27(34)35)22-9-13-24(14-10-22)47-32(41)30(37,38)31(39,40)33(32,42)48-25-15-17-26(18-16-25)49(43,44)45/h3-18H,1-2H3.
What are the key properties of 4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride?
4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride has a molecular weight of 720.58 g/mol, XLogP of 9.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2,2,3,3,4-hexafluoro-4-[4-[1-(4-methylphenyl)-1-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenoxy]cyclobutyl]oxybenzenesulfonyl fluoride is sourced from PubChem (CID 18739175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).