[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanol

C33H26F9NO4S — CID 123517692

About [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanol

[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanol (PubChem CID 123517692) has the molecular formula C33H26F9NO4S and a molecular weight of 703.62 g/mol. Its IUPAC name is [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanol.

Molecular Properties

• Compound Name: [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanol
• PubChem CID: 123517692
• Molecular Formula: C33H26F9NO4S
• Molecular Weight: 703.62 g/mol
• Exact Mass: 703.14
• IUPAC Name: [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanol
• SMILES: O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCN(C(O)c2ccccc2)C1
• InChI: InChI=1S/C33H26F9NO4S/c34-24-13-15-25(16-14-24)48(45,46)30(17-18-43(20-30)29(44)21-5-2-1-3-6-21)22-9-11-23(12-10-22)31(32(37,38)39,33(40,41)42)47-19-26-27(35)7-4-8-28(26)36/h1-16,29,44H,17-20H2
• InChIKey: ARPXFAZOIRJFHU-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.62
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanol (CID 123517692) is [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanol.

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

The canonical SMILES for [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanol is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCN(C(O)c2ccccc2)C1.

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

The InChIKey is ARPXFAZOIRJFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F9NO4S/c34-24-13-15-25(16-14-24)48(45,46)30(17-18-43(20-30)29(44)21-5-2-1-3-6-21)22-9-11-23(12-10-22)31(32(37,38)39,33(40,41)42)47-19-26-27(35)7-4-8-28(26)36/h1-16,29,44H,17-20H2.

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

[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanol has a molecular weight of 703.62 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanol is sourced from PubChem (CID 123517692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).