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

C26H25F8NO6S2 — CID 118217925

About [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methoxy-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-methoxy-1,1-dioxothian-4-yl)methanone (PubChem CID 118217925) has the molecular formula C26H25F8NO6S2 and a molecular weight of 663.61 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-methoxy-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-methoxy-1,1-dioxothian-4-yl)methanone
• PubChem CID: 118217925
• Molecular Formula: C26H25F8NO6S2
• Molecular Weight: 663.61 g/mol
• Exact Mass: 663.10
• IUPAC Name: [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methoxy-1,1-dioxothian-4-yl)methanone
• SMILES: COC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCS(=O)(=O)CC1
• InChI: InChI=1S/C26H25F8NO6S2/c1-41-22(11-14-42(37,38)15-12-22)21(36)35-13-10-23(16-35,43(39,40)20-8-6-19(27)7-9-20)17-2-4-18(5-3-17)24(28,25(29,30)31)26(32,33)34/h2-9H,10-16H2,1H3/t23-/m0/s1
• InChIKey: HPMPPPHFZHTUEW-QHCPKHFHSA-N
• XLogP: 4.61
• 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	4.61
H-Bond Donors ≤ 5	0
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-methoxy-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-methoxy-1,1-dioxothian-4-yl)methanone (CID 118217925) is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methoxy-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-methoxy-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-methoxy-1,1-dioxothian-4-yl)methanone is COC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)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-methoxy-1,1-dioxothian-4-yl)methanone?

The InChIKey is HPMPPPHFZHTUEW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25F8NO6S2/c1-41-22(11-14-42(37,38)15-12-22)21(36)35-13-10-23(16-35,43(39,40)20-8-6-19(27)7-9-20)17-2-4-18(5-3-17)24(28,25(29,30)31)26(32,33)34/h2-9H,10-16H2,1H3/t23-/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-methoxy-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-methoxy-1,1-dioxothian-4-yl)methanone has a molecular weight of 663.61 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 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-methoxy-1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118217925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).