[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid

C58H40F14O14S4 — CID 58185861

IUPAC[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid
SMILESCOc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(Oc7c(F)c(F)c(S(=O)(=O)c8c(F)c(F)c(C)c(F)c8F)c(F)c7F)cc6)C(F)(F)F)cc5)c(CS(=O)(=O)O)c4)cc3S(=O)(=O)OC)cc2)C(F)(F)F)cc1
InChIInChI=1S/C58H40F14O14S4/c1-29-44(59)48(63)53(49(64)45(29)60)89(78,79)54-50(65)46(61)52(47(62)51(54)66)86-38-20-12-34(13-21-38)56(3,58(70,71)72)32-8-16-36(17-9-32)84-41-24-22-39(26-30(41)28-87(73,74)75)88(76,77)40-23-25-42(43(27-40)90(80,81)83-5)85-37-18-10-33(11-19-37)55(2,57(67,68)69)31-6-14-35(82-4)15-7-31/h6-27H,28H2,1-5H3,(H,73,74,75)
InChIKeyUXTXQWZIIHCWLG-UHFFFAOYSA-N
MW1355.18 g/mol
LogP14.62
Rot. Bonds19

About [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid

[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid (PubChem CID 58185861) has the molecular formula C58H40F14O14S4 and a molecular weight of 1355.18 g/mol. Its IUPAC name is [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid
PubChem CID58185861
Molecular FormulaC58H40F14O14S4
Molecular Weight1355.18 g/mol
Exact Mass1354.11
IUPAC Name[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid
SMILESCOc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(Oc7c(F)c(F)c(S(=O)(=O)c8c(F)c(F)c(C)c(F)c8F)c(F)c7F)cc6)C(F)(F)F)cc5)c(CS(=O)(=O)O)c4)cc3S(=O)(=O)OC)cc2)C(F)(F)F)cc1
InChIInChI=1S/C58H40F14O14S4/c1-29-44(59)48(63)53(49(64)45(29)60)89(78,79)54-50(65)46(61)52(47(62)51(54)66)86-38-20-12-34(13-21-38)56(3,58(70,71)72)32-8-16-36(17-9-32)84-41-24-22-39(26-30(41)28-87(73,74)75)88(76,77)40-23-25-42(43(27-40)90(80,81)83-5)85-37-18-10-33(11-19-37)55(2,57(67,68)69)31-6-14-35(82-4)15-7-31/h6-27H,28H2,1-5H3,(H,73,74,75)
InChIKeyUXTXQWZIIHCWLG-UHFFFAOYSA-N
XLogP14.62
TPSA202.94 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001355.18
LogP ≤ 514.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid?
The IUPAC name of [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid (CID 58185861) is [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid.
What is the SMILES notation for [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid?
The canonical SMILES for [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid is COc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(Oc7c(F)c(F)c(S(=O)(=O)c8c(F)c(F)c(C)c(F)c8F)c(F)c7F)cc6)C(F)(F)F)cc5)c(CS(=O)(=O)O)c4)cc3S(=O)(=O)OC)cc2)C(F)(F)F)cc1.
What is the InChIKey of [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid?
The InChIKey is UXTXQWZIIHCWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40F14O14S4/c1-29-44(59)48(63)53(49(64)45(29)60)89(78,79)54-50(65)46(61)52(47(62)51(54)66)86-38-20-12-34(13-21-38)56(3,58(70,71)72)32-8-16-36(17-9-32)84-41-24-22-39(26-30(41)28-87(73,74)75)88(76,77)40-23-25-42(43(27-40)90(80,81)83-5)85-37-18-10-33(11-19-37)55(2,57(67,68)69)31-6-14-35(82-4)15-7-31/h6-27H,28H2,1-5H3,(H,73,74,75).
What are the key properties of [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid?
[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid has a molecular weight of 1355.18 g/mol, XLogP of 14.62, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid is sourced from PubChem (CID 58185861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).