4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate

C50H33F12O9S- — CID 59554744

IUPAC4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCc1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(C)c(F)c5F)cc4)cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)[O-])c(F)c5F)cc4)c3)cc2)c(F)c1F
InChIInChI=1S/C50H34F12O9S/c1-24-35(51)39(55)47(40(56)36(24)52)69-18-15-66-32-9-3-26(4-10-32)29-21-30(27-5-11-33(12-6-27)67-16-19-70-48-41(57)37(53)25(2)38(54)42(48)58)23-31(22-29)28-7-13-34(14-8-28)68-17-20-71-49-43(59)45(61)50(72(63,64)65)46(62)44(49)60/h3-14,21-23H,15-20H2,1-2H3,(H,63,64,65)/p-1
InChIKeyBYOUGEIUBDSKAZ-UHFFFAOYSA-M
MW1037.85 g/mol
LogP12.25
Rot. Bonds19

About 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate

4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 59554744) has the molecular formula C50H33F12O9S- and a molecular weight of 1037.85 g/mol. Its IUPAC name is 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID59554744
Molecular FormulaC50H33F12O9S-
Molecular Weight1037.85 g/mol
Exact Mass1037.17
IUPAC Name4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCc1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(C)c(F)c5F)cc4)cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)[O-])c(F)c5F)cc4)c3)cc2)c(F)c1F
InChIInChI=1S/C50H34F12O9S/c1-24-35(51)39(55)47(40(56)36(24)52)69-18-15-66-32-9-3-26(4-10-32)29-21-30(27-5-11-33(12-6-27)67-16-19-70-48-41(57)37(53)25(2)38(54)42(48)58)23-31(22-29)28-7-13-34(14-8-28)68-17-20-71-49-43(59)45(61)50(72(63,64)65)46(62)44(49)60/h3-14,21-23H,15-20H2,1-2H3,(H,63,64,65)/p-1
InChIKeyBYOUGEIUBDSKAZ-UHFFFAOYSA-M
XLogP12.25
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.85
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Fluoro[1,1'-biphenyl]-4-yl 4-methoxybenzenesulfonate
CID 2767822
[1,1,1,3,3,3-Hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate
CID 18625044
[2-(3-Ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate
CID 18625065
(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
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
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene
CID 18996449
bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate
CID 20728926
[4-(3-Fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate
CID 23539030
2-[4-[(3-Fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 23553172
2-[4-[(4-Fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 23553180
2-[4-[(3-Fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 23553246

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate (CID 59554744) is 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate is Cc1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(C)c(F)c5F)cc4)cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)[O-])c(F)c5F)cc4)c3)cc2)c(F)c1F.
What is the InChIKey of 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is BYOUGEIUBDSKAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H34F12O9S/c1-24-35(51)39(55)47(40(56)36(24)52)69-18-15-66-32-9-3-26(4-10-32)29-21-30(27-5-11-33(12-6-27)67-16-19-70-48-41(57)37(53)25(2)38(54)42(48)58)23-31(22-29)28-7-13-34(14-8-28)68-17-20-71-49-43(59)45(61)50(72(63,64)65)46(62)44(49)60/h3-14,21-23H,15-20H2,1-2H3,(H,63,64,65)/p-1.
What are the key properties of 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 1037.85 g/mol, XLogP of 12.25, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 59554744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).