4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene

C51H48F3N6O12S2- — CID 130233028

About 4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene

4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene (PubChem CID 130233028) has the molecular formula C51H48F3N6O12S2- and a molecular weight of 1058.10 g/mol. Its IUPAC name is 4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene.

Molecular Properties

• Compound Name: 4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene
• PubChem CID: 130233028
• Molecular Formula: C51H48F3N6O12S2-
• Molecular Weight: 1058.10 g/mol
• Exact Mass: 1057.27
• IUPAC Name: 4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene
• SMILES: CCC(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(OC(=O)c6ccc(O)cc6)c(C(F)(F)F)c5)cc4NS(=O)[O-])c(S(N)(=O)=O)c3)cc2C)cc1
• InChI: InChI=1S/C51H49F3N6O12S2/c1-4-31(2)48(62)70-26-8-6-5-7-25-69-40-19-11-34(12-20-40)49(63)71-45-23-15-35(27-32(45)3)56-59-38-14-22-42(47(30-38)74(55,67)68)41-21-13-37(29-44(41)60-73(65)66)58-57-36-16-24-46(43(28-36)51(52,53)54)72-50(64)33-9-17-39(61)18-10-33/h9-24,27-31,60-61H,4-8,25-26H2,1-3H3,(H,65,66)(H2,55,67,68)/p-1/b58-57+,59-56+
• InChIKey: SZTJMNSEVMKHQH-JOPVAVKLSA-M
• XLogP: 12.04
• TPSA: 270.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.10
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene?

The IUPAC name of 4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene (CID 130233028) is 4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene.

What is the SMILES notation for 4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene?

The canonical SMILES for 4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene is CCC(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(OC(=O)c6ccc(O)cc6)c(C(F)(F)F)c5)cc4NS(=O)[O-])c(S(N)(=O)=O)c3)cc2C)cc1.

What is the InChIKey of 4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene?

The InChIKey is SZTJMNSEVMKHQH-JOPVAVKLSA-M. The full InChI is InChI=1S/C51H49F3N6O12S2/c1-4-31(2)48(62)70-26-8-6-5-7-25-69-40-19-11-34(12-20-40)49(63)71-45-23-15-35(27-32(45)3)56-59-38-14-22-42(47(30-38)74(55,67)68)41-21-13-37(29-44(41)60-73(65)66)58-57-36-16-24-46(43(28-36)51(52,53)54)72-50(64)33-9-17-39(61)18-10-33/h9-24,27-31,60-61H,4-8,25-26H2,1-3H3,(H,65,66)(H2,55,67,68)/p-1/b58-57+,59-56+.

What are the key properties of 4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene?

4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene has a molecular weight of 1058.10 g/mol, XLogP of 12.04, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-hydroxybenzoyl)oxy-3-(trifluoromethyl)phenyl]diazenyl]-1-[4-[[3-methyl-4-[4-[6-(2-methylbutanoyloxy)hexoxy]benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-2-(sulfinatoamino)benzene is sourced from PubChem (CID 130233028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).