2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid

C56H38F12O12S3 — CID 58301002

IUPAC2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(S(=O)(=O)c8ccc(OC)cc8)cc7)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3S(=O)(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C56H38F12O12S3/c1-76-38-11-3-34(4-12-38)51(53(57,58)59,54(60,61)62)37-9-17-44(18-10-37)80-49-32-31-48(33-50(49)83(73,74)75)82(71,72)47-29-23-43(24-30-47)79-41-15-7-36(8-16-41)52(55(63,64)65,56(66,67)68)35-5-13-40(14-6-35)78-42-21-27-46(28-22-42)81(69,70)45-25-19-39(77-2)20-26-45/h3-33H,1-2H3,(H,73,74,75)
InChIKeyLSVSKIVDBSWMCS-UHFFFAOYSA-N
MW1227.08 g/mol
LogP14.81
Rot. Bonds17

About 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid

2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid (PubChem CID 58301002) has the molecular formula C56H38F12O12S3 and a molecular weight of 1227.08 g/mol. Its IUPAC name is 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
PubChem CID58301002
Molecular FormulaC56H38F12O12S3
Molecular Weight1227.08 g/mol
Exact Mass1226.13
IUPAC Name2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(S(=O)(=O)c8ccc(OC)cc8)cc7)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3S(=O)(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C56H38F12O12S3/c1-76-38-11-3-34(4-12-38)51(53(57,58)59,54(60,61)62)37-9-17-44(18-10-37)80-49-32-31-48(33-50(49)83(73,74)75)82(71,72)47-29-23-43(24-30-47)79-41-15-7-36(8-16-41)52(55(63,64)65,56(66,67)68)35-5-13-40(14-6-35)78-42-21-27-46(28-22-42)81(69,70)45-25-19-39(77-2)20-26-45/h3-33H,1-2H3,(H,73,74,75)
InChIKeyLSVSKIVDBSWMCS-UHFFFAOYSA-N
XLogP14.81
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.08
LogP ≤ 514.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid (CID 58301002) is 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid is COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(S(=O)(=O)c8ccc(OC)cc8)cc7)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3S(=O)(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The InChIKey is LSVSKIVDBSWMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38F12O12S3/c1-76-38-11-3-34(4-12-38)51(53(57,58)59,54(60,61)62)37-9-17-44(18-10-37)80-49-32-31-48(33-50(49)83(73,74)75)82(71,72)47-29-23-43(24-30-47)79-41-15-7-36(8-16-41)52(55(63,64)65,56(66,67)68)35-5-13-40(14-6-35)78-42-21-27-46(28-22-42)81(69,70)45-25-19-39(77-2)20-26-45/h3-33H,1-2H3,(H,73,74,75).
What are the key properties of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 1227.08 g/mol, XLogP of 14.81, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 58301002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).