2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone

C33H29F9O5S — CID 158947167

About 2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone

2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone (PubChem CID 158947167) has the molecular formula C33H29F9O5S and a molecular weight of 708.64 g/mol. Its IUPAC name is 2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone
• PubChem CID: 158947167
• Molecular Formula: C33H29F9O5S
• Molecular Weight: 708.64 g/mol
• Exact Mass: 708.16
• IUPAC Name: 2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone
• SMILES: O=C(CC1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1)C1(O)CC1
• InChI: InChI=1S/C33H29F9O5S/c34-23-8-10-24(11-9-23)48(45,46)30(14-12-20(13-15-30)18-28(43)29(44)16-17-29)21-4-6-22(7-5-21)31(32(37,38)39,33(40,41)42)47-19-25-26(35)2-1-3-27(25)36/h1-11,20,44H,12-19H2
• InChIKey: JKYSVFZFGMYIFM-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.64
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone?

The IUPAC name of 2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone (CID 158947167) is 2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone.

What is the SMILES notation for 2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone?

The canonical SMILES for 2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone is O=C(CC1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1)C1(O)CC1.

What is the InChIKey of 2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone?

The InChIKey is JKYSVFZFGMYIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F9O5S/c34-23-8-10-24(11-9-23)48(45,46)30(14-12-20(13-15-30)18-28(43)29(44)16-17-29)21-4-6-22(7-5-21)31(32(37,38)39,33(40,41)42)47-19-25-26(35)2-1-3-27(25)36/h1-11,20,44H,12-19H2.

What are the key properties of 2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone?

2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone has a molecular weight of 708.64 g/mol, XLogP of 7.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone is sourced from PubChem (CID 158947167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).