4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C34H44F4O6S — CID 118688950

About 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 118688950) has the molecular formula C34H44F4O6S and a molecular weight of 656.78 g/mol. Its IUPAC name is 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• PubChem CID: 118688950
• Molecular Formula: C34H44F4O6S
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.28
• IUPAC Name: 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• SMILES: CCC(CC)(OC(=O)Cc1cc(C2CCCCC2)cc(C2CCCCC2)c1Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C(C)C
• InChI: InChI=1S/C34H44F4O6S/c1-5-34(6-2,20(3)4)44-26(39)19-24-17-23(21-13-9-7-10-14-21)18-25(22-15-11-8-12-16-22)31(24)43-32-27(35)29(37)33(45(40,41)42)30(38)28(32)36/h17-18,20-22H,5-16,19H2,1-4H3,(H,40,41,42)
• InChIKey: FHVXMBFILVRYJN-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The IUPAC name of 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 118688950) is 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

What is the SMILES notation for 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The canonical SMILES for 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCC(CC)(OC(=O)Cc1cc(C2CCCCC2)cc(C2CCCCC2)c1Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C(C)C.

What is the InChIKey of 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The InChIKey is FHVXMBFILVRYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F4O6S/c1-5-34(6-2,20(3)4)44-26(39)19-24-17-23(21-13-9-7-10-14-21)18-25(22-15-11-8-12-16-22)31(24)43-32-27(35)29(37)33(45(40,41)42)30(38)28(32)36/h17-18,20-22H,5-16,19H2,1-4H3,(H,40,41,42).

What are the key properties of 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 656.78 g/mol, XLogP of 9.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 118688950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).