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

C49H30F12O12S2-2 — CID 59554758

IUPAC2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
SMILESCc1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)[O-])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/C49H32F12O12S2/c1-23-33(50)35(52)45(36(53)34(23)51)71-17-14-68-30-8-2-24(3-9-30)27-20-28(25-4-10-31(11-5-25)69-15-18-72-46-37(54)41(58)48(74(62,63)64)42(59)38(46)55)22-29(21-27)26-6-12-32(13-7-26)70-16-19-73-47-39(56)43(60)49(75(65,66)67)44(61)40(47)57/h2-13,20-22H,14-19H2,1H3,(H,62,63,64)(H,65,66,67)/p-2
InChIKeyZWGQPXDJYPSIPS-UHFFFAOYSA-L
MW1102.88 g/mol
LogP10.85
Rot. Bonds20

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

2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate (PubChem CID 59554758) has the molecular formula C49H30F12O12S2-2 and a molecular weight of 1102.88 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
PubChem CID59554758
Molecular FormulaC49H30F12O12S2-2
Molecular Weight1102.88 g/mol
Exact Mass1102.10
IUPAC Name2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
SMILESCc1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)[O-])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/C49H32F12O12S2/c1-23-33(50)35(52)45(36(53)34(23)51)71-17-14-68-30-8-2-24(3-9-30)27-20-28(25-4-10-31(11-5-25)69-15-18-72-46-37(54)41(58)48(74(62,63)64)42(59)38(46)55)22-29(21-27)26-6-12-32(13-7-26)70-16-19-73-47-39(56)43(60)49(75(65,66)67)44(61)40(47)57/h2-13,20-22H,14-19H2,1H3,(H,62,63,64)(H,65,66,67)/p-2
InChIKeyZWGQPXDJYPSIPS-UHFFFAOYSA-L
XLogP10.85
TPSA169.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.88
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate with MolForge

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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
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
bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate
CID 20728926
[4-[4-[4-[4-(Trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate
CID 22336491
[4-(3-Fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate
CID 23539030

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate (CID 59554758) is 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate is Cc1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)[O-])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 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?
The InChIKey is ZWGQPXDJYPSIPS-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H32F12O12S2/c1-23-33(50)35(52)45(36(53)34(23)51)71-17-14-68-30-8-2-24(3-9-30)27-20-28(25-4-10-31(11-5-25)69-15-18-72-46-37(54)41(58)48(74(62,63)64)42(59)38(46)55)22-29(21-27)26-6-12-32(13-7-26)70-16-19-73-47-39(56)43(60)49(75(65,66)67)44(61)40(47)57/h2-13,20-22H,14-19H2,1H3,(H,62,63,64)(H,65,66,67)/p-2.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?
2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate has a molecular weight of 1102.88 g/mol, XLogP of 10.85, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate is sourced from PubChem (CID 59554758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).