2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

C33H28F8O10S2 — CID 59724355

IUPAC2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESCc1cc(C(c2ccc(OC(F)(F)C(F)(F)S(=O)(=O)O)cc2)(c2ccc(OC(F)(F)C(F)(F)S(=O)(=O)O)cc2)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C33H28F8O10S2/c1-17-13-23(14-18(2)27(17)42)29(24-15-19(3)28(43)20(4)16-24,21-5-9-25(10-6-21)50-30(34,35)32(38,39)52(44,45)46)22-7-11-26(12-8-22)51-31(36,37)33(40,41)53(47,48)49/h5-16,42-43H,1-4H3,(H,44,45,46)(H,47,48,49)
InChIKeyKQNINAULZVXLGS-UHFFFAOYSA-N
MW800.69 g/mol
LogP7.62
Rot. Bonds12

About 2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 59724355) has the molecular formula C33H28F8O10S2 and a molecular weight of 800.69 g/mol. Its IUPAC name is 2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID59724355
Molecular FormulaC33H28F8O10S2
Molecular Weight800.69 g/mol
Exact Mass800.10
IUPAC Name2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESCc1cc(C(c2ccc(OC(F)(F)C(F)(F)S(=O)(=O)O)cc2)(c2ccc(OC(F)(F)C(F)(F)S(=O)(=O)O)cc2)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C33H28F8O10S2/c1-17-13-23(14-18(2)27(17)42)29(24-15-19(3)28(43)20(4)16-24,21-5-9-25(10-6-21)50-30(34,35)32(38,39)52(44,45)46)22-7-11-26(12-8-22)51-31(36,37)33(40,41)53(47,48)49/h5-16,42-43H,1-4H3,(H,44,45,46)(H,47,48,49)
InChIKeyKQNINAULZVXLGS-UHFFFAOYSA-N
XLogP7.62
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.69
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid with MolForge

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Related Compounds

1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid
CID 59724393
2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 140904177
1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-phenoxyethoxy)ethanesulfonic acid
CID 59850749
4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
CID 161450593
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 169277883
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylphenol;hydrochloride
CID 171248077
4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid
CID 171923746
5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid
CID 140904191
tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)
CID 171928111
1,1,2,2,3,3-hexafluoro-3-(4-methylphenoxy)sulfonylpropane-1-sulfonic acid
CID 58364139
1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid
CID 155323469
3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 59833693

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (CID 59724355) is 2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is Cc1cc(C(c2ccc(OC(F)(F)C(F)(F)S(=O)(=O)O)cc2)(c2ccc(OC(F)(F)C(F)(F)S(=O)(=O)O)cc2)c2cc(C)c(O)c(C)c2)cc(C)c1O.
What is the InChIKey of 2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is KQNINAULZVXLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F8O10S2/c1-17-13-23(14-18(2)27(17)42)29(24-15-19(3)28(43)20(4)16-24,21-5-9-25(10-6-21)50-30(34,35)32(38,39)52(44,45)46)22-7-11-26(12-8-22)51-31(36,37)33(40,41)53(47,48)49/h5-16,42-43H,1-4H3,(H,44,45,46)(H,47,48,49).
What are the key properties of 2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?
2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 800.69 g/mol, XLogP of 7.62, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 59724355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).