2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid

C59H46F8O6S6 — CID 159203896

IUPAC2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid
SMILESCSc1c(C)cc(-c2cc(C)c(Sc3ccc(S(=O)(=O)c4ccc(Sc5c(C)cc(-c6cc(C)c(Sc7c(F)c(F)c(C(=O)c8c(F)c(F)c(C)c(F)c8F)c(F)c7F)c(C)c6)cc5C)cc4)cc3S(=O)(=O)O)c(C)c2)cc1C
InChIInChI=1S/C59H46F8O6S6/c1-26-17-35(18-27(2)55(26)74-10)37-21-30(5)57(31(6)22-37)76-42-16-15-41(25-43(42)79(71,72)73)78(69,70)40-13-11-39(12-14-40)75-56-28(3)19-36(20-29(56)4)38-23-32(7)58(33(8)24-38)77-59-52(66)50(64)45(51(65)53(59)67)54(68)44-48(62)46(60)34(9)47(61)49(44)63/h11-25H,1-10H3,(H,71,72,73)
InChIKeyXRISUHYQQJCLOU-UHFFFAOYSA-N
MW1195.40 g/mol
LogP17.40
Rot. Bonds14

About 2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid

2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid (PubChem CID 159203896) has the molecular formula C59H46F8O6S6 and a molecular weight of 1195.40 g/mol. Its IUPAC name is 2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid
PubChem CID159203896
Molecular FormulaC59H46F8O6S6
Molecular Weight1195.40 g/mol
Exact Mass1194.15
IUPAC Name2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid
SMILESCSc1c(C)cc(-c2cc(C)c(Sc3ccc(S(=O)(=O)c4ccc(Sc5c(C)cc(-c6cc(C)c(Sc7c(F)c(F)c(C(=O)c8c(F)c(F)c(C)c(F)c8F)c(F)c7F)c(C)c6)cc5C)cc4)cc3S(=O)(=O)O)c(C)c2)cc1C
InChIInChI=1S/C59H46F8O6S6/c1-26-17-35(18-27(2)55(26)74-10)37-21-30(5)57(31(6)22-37)76-42-16-15-41(25-43(42)79(71,72)73)78(69,70)40-13-11-39(12-14-40)75-56-28(3)19-36(20-29(56)4)38-23-32(7)58(33(8)24-38)77-59-52(66)50(64)45(51(65)53(59)67)54(68)44-48(62)46(60)34(9)47(61)49(44)63/h11-25H,1-10H3,(H,71,72,73)
InChIKeyXRISUHYQQJCLOU-UHFFFAOYSA-N
XLogP17.40
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.40
LogP ≤ 517.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid with MolForge

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Related Compounds

2-methylsulfanyl-5-[3-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenyl]sulfanylbenzoyl]-5-[3-sulfo-4-[4-(3-sulfophenyl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]sulfanylbenzoyl]benzoyl]benzenesulfonic acid
CID 59852714
CID 131852252
CID 131852252
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 140563367
4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene
CID 51285177
1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene
CID 3090076
methane;2-[2-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl]-5-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfonatophenyl]sulfonylbenzenesulfonate
CID 158222235
2-[4-(benzenesulfonyl)phenyl]sulfanyl-4-tert-butyl-1-methylbenzene
CID 175289331
4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
CID 80549528
(1R)-1-[3-fluoro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanol
CID 78951660
4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
CID 172764103
acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid
CID 174526101
4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene
CID 133324014

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid (CID 159203896) is 2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid is CSc1c(C)cc(-c2cc(C)c(Sc3ccc(S(=O)(=O)c4ccc(Sc5c(C)cc(-c6cc(C)c(Sc7c(F)c(F)c(C(=O)c8c(F)c(F)c(C)c(F)c8F)c(F)c7F)c(C)c6)cc5C)cc4)cc3S(=O)(=O)O)c(C)c2)cc1C.
What is the InChIKey of 2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid?
The InChIKey is XRISUHYQQJCLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46F8O6S6/c1-26-17-35(18-27(2)55(26)74-10)37-21-30(5)57(31(6)22-37)76-42-16-15-41(25-43(42)79(71,72)73)78(69,70)40-13-11-39(12-14-40)75-56-28(3)19-36(20-29(56)4)38-23-32(7)58(33(8)24-38)77-59-52(66)50(64)45(51(65)53(59)67)54(68)44-48(62)46(60)34(9)47(61)49(44)63/h11-25H,1-10H3,(H,71,72,73).
What are the key properties of 2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid?
2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid has a molecular weight of 1195.40 g/mol, XLogP of 17.40, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethyl-4-methylsulfanylphenyl)-2,6-dimethylphenyl]sulfanyl-5-[4-[4-[3,5-dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)phenyl]sulfanylphenyl]-2,6-dimethylphenyl]sulfanylphenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 159203896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).