[6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate

C28H29F7O3S — CID 168864035

About [6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate

[6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate (PubChem CID 168864035) has the molecular formula C28H29F7O3S and a molecular weight of 578.59 g/mol. Its IUPAC name is [6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate
• PubChem CID: 168864035
• Molecular Formula: C28H29F7O3S
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.17
• IUPAC Name: [6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate
• SMILES: CCCC1CCC(C2CC=C(c3ccc(-c4ccc(F)c(F)c4OS(=O)(=O)C(F)(F)F)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C28H29F7O3S/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-13-21(25(31)24(20)30)22-14-15-23(29)26(32)27(22)38-39(36,37)28(33,34)35/h10,12-18H,2-9,11H2,1H3
• InChIKey: SAIODVYUHXNACZ-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate?

The IUPAC name of [6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate (CID 168864035) is [6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate.

What is the SMILES notation for [6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate?

The canonical SMILES for [6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate is CCCC1CCC(C2CC=C(c3ccc(-c4ccc(F)c(F)c4OS(=O)(=O)C(F)(F)F)c(F)c3F)CC2)CC1.

What is the InChIKey of [6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate?

The InChIKey is SAIODVYUHXNACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F7O3S/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-13-21(25(31)24(20)30)22-14-15-23(29)26(32)27(22)38-39(36,37)28(33,34)35/h10,12-18H,2-9,11H2,1H3.

What are the key properties of [6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate?

[6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate has a molecular weight of 578.59 g/mol, XLogP of 8.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]-2,3-difluorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 168864035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).