3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid

C43H30F6O7S — CID 59755403

About 3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid

3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid (PubChem CID 59755403) has the molecular formula C43H30F6O7S and a molecular weight of 804.76 g/mol. Its IUPAC name is 3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid
• PubChem CID: 59755403
• Molecular Formula: C43H30F6O7S
• Molecular Weight: 804.76 g/mol
• Exact Mass: 804.16
• IUPAC Name: 3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid
• SMILES: COc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(-c5ccc(C)cc5C(=O)c5cccc(S(=O)(=O)O)c5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C43H30F6O7S/c1-26-6-23-37(38(24-26)40(51)30-4-3-5-36(25-30)57(52,53)54)27-7-9-28(10-8-27)39(50)29-11-17-34(18-12-29)56-35-21-15-32(16-22-35)41(42(44,45)46,43(47,48)49)31-13-19-33(55-2)20-14-31/h3-25H,1-2H3,(H,52,53,54)
• InChIKey: XBAVMCSTXMUPFA-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.76
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid?

The IUPAC name of 3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid (CID 59755403) is 3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid.

What is the SMILES notation for 3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid?

The canonical SMILES for 3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid is COc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(-c5ccc(C)cc5C(=O)c5cccc(S(=O)(=O)O)c5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid?

The InChIKey is XBAVMCSTXMUPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30F6O7S/c1-26-6-23-37(38(24-26)40(51)30-4-3-5-36(25-30)57(52,53)54)27-7-9-28(10-8-27)39(50)29-11-17-34(18-12-29)56-35-21-15-32(16-22-35)41(42(44,45)46,43(47,48)49)31-13-19-33(55-2)20-14-31/h3-25H,1-2H3,(H,52,53,54).

What are the key properties of 3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid?

3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid has a molecular weight of 804.76 g/mol, XLogP of 10.58, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid is sourced from PubChem (CID 59755403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).