(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone

C25H23F8NO5S2 — CID 118217911

About (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone

(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 118217911) has the molecular formula C25H23F8NO5S2 and a molecular weight of 633.58 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
• PubChem CID: 118217911
• Molecular Formula: C25H23F8NO5S2
• Molecular Weight: 633.58 g/mol
• Exact Mass: 633.09
• IUPAC Name: (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
• SMILES: O=C(C1CCS(=O)(=O)CC1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C25H23F8NO5S2/c26-19-5-7-20(8-6-19)41(38,39)22(11-12-34(15-22)21(35)16-9-13-40(36,37)14-10-16)17-1-3-18(4-2-17)23(27,24(28,29)30)25(31,32)33/h1-8,16H,9-15H2/t22-/m0/s1
• InChIKey: ZOHVYFFYFCNUAZ-QFIPXVFZSA-N
• XLogP: 4.84
• TPSA: 88.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.58
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?

The IUPAC name of (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (CID 118217911) is (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.

What is the InChIKey of (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?

The InChIKey is ZOHVYFFYFCNUAZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23F8NO5S2/c26-19-5-7-20(8-6-19)41(38,39)22(11-12-34(15-22)21(35)16-9-13-40(36,37)14-10-16)17-1-3-18(4-2-17)23(27,24(28,29)30)25(31,32)33/h1-8,16H,9-15H2/t22-/m0/s1.

What are the key properties of (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?

(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 633.58 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118217911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).