sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate

C30H28F3N2NaO8S — CID 59414676

About sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate

sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate (PubChem CID 59414676) has the molecular formula C30H28F3N2NaO8S and a molecular weight of 656.61 g/mol. Its IUPAC name is sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

• Compound Name: sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate
• PubChem CID: 59414676
• Molecular Formula: C30H28F3N2NaO8S
• Molecular Weight: 656.61 g/mol
• Exact Mass: 656.14
• IUPAC Name: sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)c(S(=O)(=O)[O-])c3)cc2C(F)(F)F)cc1.[Na+]
• InChI: InChI=1S/C30H29F3N2O8S.Na/c1-3-28(36)42-17-7-5-4-6-16-41-24-13-9-21(10-14-24)29(37)43-26-15-12-22(18-25(26)30(31,32)33)34-35-23-11-8-20(2)27(19-23)44(38,39)40;/h3,8-15,18-19H,1,4-7,16-17H2,2H3,(H,38,39,40);/q;+1/p-1/b35-34+
• InChIKey: GYSSLBFDYHITKP-LOSWNTLOSA-M
• XLogP: 4.22
• TPSA: 143.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate?

The IUPAC name of sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate (CID 59414676) is sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate.

What is the SMILES notation for sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate?

The canonical SMILES for sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)c(S(=O)(=O)[O-])c3)cc2C(F)(F)F)cc1.[Na+].

What is the InChIKey of sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate?

The InChIKey is GYSSLBFDYHITKP-LOSWNTLOSA-M. The full InChI is InChI=1S/C30H29F3N2O8S.Na/c1-3-28(36)42-17-7-5-4-6-16-41-24-13-9-21(10-14-24)29(37)43-26-15-12-22(18-25(26)30(31,32)33)34-35-23-11-8-20(2)27(19-23)44(38,39)40;/h3,8-15,18-19H,1,4-7,16-17H2,2H3,(H,38,39,40);/q;+1/p-1/b35-34+;.

What are the key properties of sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate?

sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate has a molecular weight of 656.61 g/mol, XLogP of 4.22, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-methyl-5-[[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 59414676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).