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

C34H43F4O6S- — CID 140699215

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

4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 140699215) has the molecular formula C34H43F4O6S- and a molecular weight of 655.77 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-tetrafluorobenzenesulfonate.

Molecular Properties

• Compound Name: 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate
• PubChem CID: 140699215
• Molecular Formula: C34H43F4O6S-
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.27
• IUPAC Name: 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate
• 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)/p-1
• InChIKey: FHVXMBFILVRYJN-UHFFFAOYSA-M
• XLogP: 9.34
• TPSA: 92.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-tetrafluorobenzenesulfonate?

The IUPAC name of 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate (CID 140699215) is 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate.

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-tetrafluorobenzenesulfonate?

The canonical SMILES for 4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate 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-tetrafluorobenzenesulfonate?

The InChIKey is FHVXMBFILVRYJN-UHFFFAOYSA-M. 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)/p-1.

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-tetrafluorobenzenesulfonate?

4-[2,4-dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 655.77 g/mol, XLogP of 9.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 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-tetrafluorobenzenesulfonate is sourced from PubChem (CID 140699215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).