(1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone

C26H25F8NO6S2 — CID 118217967

About (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone

(1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone (PubChem CID 118217967) has the molecular formula C26H25F8NO6S2 and a molecular weight of 663.61 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
• PubChem CID: 118217967
• Molecular Formula: C26H25F8NO6S2
• Molecular Weight: 663.61 g/mol
• Exact Mass: 663.10
• IUPAC Name: (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
• SMILES: COC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCS(=O)(=O)CC3)C2)cc1F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C26H25F8NO6S2/c1-41-24(25(29,30)31,26(32,33)34)20-7-2-17(14-21(20)28)23(43(39,40)19-5-3-18(27)4-6-19)10-11-35(15-23)22(36)16-8-12-42(37,38)13-9-16/h2-7,14,16H,8-13,15H2,1H3/t23-/m0/s1
• InChIKey: FMHQQWKKZCFOLV-QHCPKHFHSA-N
• XLogP: 4.66
• TPSA: 97.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.61
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone?

The IUPAC name of (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone (CID 118217967) is (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone.

What is the SMILES notation for (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone?

The canonical SMILES for (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone is COC(c1ccc([C@]2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)C3CCS(=O)(=O)CC3)C2)cc1F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone?

The InChIKey is FMHQQWKKZCFOLV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25F8NO6S2/c1-41-24(25(29,30)31,26(32,33)34)20-7-2-17(14-21(20)28)23(43(39,40)19-5-3-18(27)4-6-19)10-11-35(15-23)22(36)16-8-12-42(37,38)13-9-16/h2-7,14,16H,8-13,15H2,1H3/t23-/m0/s1.

What are the key properties of (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone?

(1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone has a molecular weight of 663.61 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 118217967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).