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

C25H23F8NO6S2 — CID 118207841

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

[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone (PubChem CID 118207841) has the molecular formula C25H23F8NO6S2 and a molecular weight of 649.58 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone
• PubChem CID: 118207841
• Molecular Formula: C25H23F8NO6S2
• Molecular Weight: 649.58 g/mol
• Exact Mass: 649.08
• IUPAC Name: [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone
• SMILES: O=C(N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)C1(O)CCS(=O)(=O)CC1
• InChI: InChI=1S/C25H23F8NO6S2/c26-18-5-7-19(8-6-18)42(39,40)22(9-12-34(15-22)20(35)21(36)10-13-41(37,38)14-11-21)16-1-3-17(4-2-16)23(27,24(28,29)30)25(31,32)33/h1-8,36H,9-15H2/t22-/m0/s1
• InChIKey: YNNSWDHDROBVBW-QFIPXVFZSA-N
• XLogP: 3.96
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone (CID 118207841) is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone.

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

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

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

The InChIKey is YNNSWDHDROBVBW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23F8NO6S2/c26-18-5-7-19(8-6-18)42(39,40)22(9-12-34(15-22)20(35)21(36)10-13-41(37,38)14-11-21)16-1-3-17(4-2-16)23(27,24(28,29)30)25(31,32)33/h1-8,36H,9-15H2/t22-/m0/s1.

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

[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone has a molecular weight of 649.58 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118207841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).