[5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-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

C59H40F14O13S3 — CID 58185860

About [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-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]benzoyl]-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 58185860) has the molecular formula C59H40F14O13S3 and a molecular weight of 1319.13 g/mol. Its IUPAC name is [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-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]benzoyl]-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: 58185860
• Molecular Formula: C59H40F14O13S3
• Molecular Weight: 1319.13 g/mol
• Exact Mass: 1318.14
• IUPAC Name: [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-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
• SMILES: COc1ccc(C(C)(c2ccc(Oc3ccc(C(=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
• InChI: InChI=1S/C59H40F14O13S3/c1-29-44(60)48(64)54(49(65)45(29)61)88(78,79)55-50(66)46(62)53(47(63)51(55)67)86-40-22-14-36(15-23-40)57(3,59(71,72)73)34-10-18-38(19-11-34)84-41-24-6-30(26-32(41)28-87(75,76)77)52(74)31-7-25-42(43(27-31)89(80,81)83-5)85-39-20-12-35(13-21-39)56(2,58(68,69)70)33-8-16-37(82-4)17-9-33/h6-27H,28H2,1-5H3,(H,75,76,77)
• InChIKey: LHBMJLLESHCTKQ-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 185.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.13
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}

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]benzoyl]-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]benzoyl]-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 58185860) is [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-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]benzoyl]-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]benzoyl]-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(C(=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]benzoyl]-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 LHBMJLLESHCTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40F14O13S3/c1-29-44(60)48(64)54(49(65)45(29)61)88(78,79)55-50(66)46(62)53(47(63)51(55)67)86-40-22-14-36(15-23-40)57(3,59(71,72)73)34-10-18-38(19-11-34)84-41-24-6-30(26-32(41)28-87(75,76)77)52(74)31-7-25-42(43(27-31)89(80,81)83-5)85-39-20-12-35(13-21-39)56(2,58(68,69)70)33-8-16-37(82-4)17-9-33/h6-27H,28H2,1-5H3,(H,75,76,77).

What are the key properties of [5-[3-methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-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]benzoyl]-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 1319.13 g/mol, XLogP of 15.02, 19 rotatable bonds, 1 hydrogen bond donors, and 12 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]benzoyl]-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 58185860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).