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

C58H56F3N6O14S2- — CID 130232349

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

1-[4-[[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]-2-(sulfinatoamino)benzene (PubChem CID 130232349) has the molecular formula C58H56F3N6O14S2- and a molecular weight of 1182.24 g/mol. Its IUPAC name is 1-[4-[[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]-2-(sulfinatoamino)benzene.

Molecular Properties

• Compound Name: 1-[4-[[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]-2-(sulfinatoamino)benzene
• PubChem CID: 130232349
• Molecular Formula: C58H56F3N6O14S2-
• Molecular Weight: 1182.24 g/mol
• Exact Mass: 1181.33
• IUPAC Name: 1-[4-[[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]-2-(sulfinatoamino)benzene
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(OC(=O)c6ccc(OCCCCCCOC(=O)C=C)cc6)c(C(F)(F)F)c5)cc4NS(=O)[O-])c(S(N)(=O)=O)c3)cc2C)cc1
• InChI: InChI=1S/C58H57F3N6O14S2/c1-4-54(68)78-32-12-8-6-10-30-76-45-22-14-39(15-23-45)56(70)80-51-28-20-41(34-38(51)3)63-66-44-19-27-48(53(37-44)83(62,74)75)47-26-18-43(36-50(47)67-82(72)73)65-64-42-21-29-52(49(35-42)58(59,60)61)81-57(71)40-16-24-46(25-17-40)77-31-11-7-9-13-33-79-55(69)5-2/h4-5,14-29,34-37,67H,1-2,6-13,30-33H2,3H3,(H,72,73)(H2,62,74,75)/p-1/b65-64+,66-63+
• InChIKey: NCRZPFNWQFRGAU-PFQZBLRCSA-M
• XLogP: 13.14
• TPSA: 285.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.24
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]-2-(sulfinatoamino)benzene (CID 130232349) is 1-[4-[[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]-2-(sulfinatoamino)benzene.

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

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

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

The InChIKey is NCRZPFNWQFRGAU-PFQZBLRCSA-M. The full InChI is InChI=1S/C58H57F3N6O14S2/c1-4-54(68)78-32-12-8-6-10-30-76-45-22-14-39(15-23-45)56(70)80-51-28-20-41(34-38(51)3)63-66-44-19-27-48(53(37-44)83(62,74)75)47-26-18-43(36-50(47)67-82(72)73)65-64-42-21-29-52(49(35-42)58(59,60)61)81-57(71)40-16-24-46(25-17-40)77-31-11-7-9-13-33-79-55(69)5-2/h4-5,14-29,34-37,67H,1-2,6-13,30-33H2,3H3,(H,72,73)(H2,62,74,75)/p-1/b65-64+,66-63+.

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

1-[4-[[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]-2-(sulfinatoamino)benzene has a molecular weight of 1182.24 g/mol, XLogP of 13.14, 30 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]diazenyl]-2-sulfamoylphenyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]-2-(sulfinatoamino)benzene is sourced from PubChem (CID 130232349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).