2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate

C35H40F3O8S- — CID 177112266

About 2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate

2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate (PubChem CID 177112266) has the molecular formula C35H40F3O8S- and a molecular weight of 677.76 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate
• PubChem CID: 177112266
• Molecular Formula: C35H40F3O8S-
• Molecular Weight: 677.76 g/mol
• Exact Mass: 677.24
• IUPAC Name: 2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate
• SMILES: COC(Oc1cc2cc(C(=O)Oc3cc(C4CCCCC4)c(S(=O)(=O)[O-])c(C4CCCCC4)c3)ccc2cc1OC(F)(F)F)C(C)C
• InChI: InChI=1S/C35H41F3O8S/c1-21(2)34(43-3)45-30-18-26-16-25(15-14-24(26)17-31(30)46-35(36,37)38)33(39)44-27-19-28(22-10-6-4-7-11-22)32(47(40,41)42)29(20-27)23-12-8-5-9-13-23/h14-23,34H,4-13H2,1-3H3,(H,40,41,42)/p-1
• InChIKey: BNILWJCWVHUSCF-UHFFFAOYSA-M
• XLogP: 8.96
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.76
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate (CID 177112266) is 2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate.

What is the SMILES notation for 2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate?

The canonical SMILES for 2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate is COC(Oc1cc2cc(C(=O)Oc3cc(C4CCCCC4)c(S(=O)(=O)[O-])c(C4CCCCC4)c3)ccc2cc1OC(F)(F)F)C(C)C.

What is the InChIKey of 2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate?

The InChIKey is BNILWJCWVHUSCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H41F3O8S/c1-21(2)34(43-3)45-30-18-26-16-25(15-14-24(26)17-31(30)46-35(36,37)38)33(39)44-27-19-28(22-10-6-4-7-11-22)32(47(40,41)42)29(20-27)23-12-8-5-9-13-23/h14-23,34H,4-13H2,1-3H3,(H,40,41,42)/p-1.

What are the key properties of 2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate?

2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate has a molecular weight of 677.76 g/mol, XLogP of 8.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 177112266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).