4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid

C50H32F6N2O13S3 — CID 58795299

About 4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid

4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 58795299) has the molecular formula C50H32F6N2O13S3 and a molecular weight of 1079.00 g/mol. Its IUPAC name is 4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid
• PubChem CID: 58795299
• Molecular Formula: C50H32F6N2O13S3
• Molecular Weight: 1079.00 g/mol
• Exact Mass: 1078.10
• IUPAC Name: 4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid
• SMILES: Cc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(C)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1C(=O)c1ccc(Oc2ccc(S(=O)(=O)O)cc2SOOO)c(SOOO)c1
• InChI: InChI=1S/C50H32F6N2O13S3/c1-28-5-3-7-41(39(28)26-57)65-34-16-12-32(13-17-34)48(49(51,52)53,50(54,55)56)33-14-18-35(19-15-33)66-42-8-4-6-37(40(42)27-58)30-10-9-29(2)38(23-30)47(59)31-11-21-43(45(24-31)72-70-68-60)67-44-22-20-36(74(62,63)64)25-46(44)73-71-69-61/h3-25,60-61H,1-2H3,(H,62,63,64)
• InChIKey: GCJBCUWSNRUVTC-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 224.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.00
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid?

The IUPAC name of 4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid (CID 58795299) is 4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid.

What is the SMILES notation for 4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid?

The canonical SMILES for 4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid is Cc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(C)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1C(=O)c1ccc(Oc2ccc(S(=O)(=O)O)cc2SOOO)c(SOOO)c1.

What is the InChIKey of 4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid?

The InChIKey is GCJBCUWSNRUVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32F6N2O13S3/c1-28-5-3-7-41(39(28)26-57)65-34-16-12-32(13-17-34)48(49(51,52)53,50(54,55)56)33-14-18-35(19-15-33)66-42-8-4-6-37(40(42)27-58)30-10-9-29(2)38(23-30)47(59)31-11-21-43(45(24-31)72-70-68-60)67-44-22-20-36(74(62,63)64)25-46(44)73-71-69-61/h3-25,60-61H,1-2H3,(H,62,63,64).

What are the key properties of 4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid?

4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 1079.00 g/mol, XLogP of 13.84, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]-3-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 58795299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).