[9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone

C27H24F9NO6S2 — CID 122679269

About [9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone

[9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone (PubChem CID 122679269) has the molecular formula C27H24F9NO6S2 and a molecular weight of 693.61 g/mol. Its IUPAC name is [9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone
• PubChem CID: 122679269
• Molecular Formula: C27H24F9NO6S2
• Molecular Weight: 693.61 g/mol
• Exact Mass: 693.09
• IUPAC Name: [9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone
• SMILES: O=C(N1CCC2(S(=O)(=O)c3ccc(F)c(F)c3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12)C1(O)CCS(=O)(=O)CC1
• InChI: InChI=1S/C27H24F9NO6S2/c28-19-5-3-17(14-20(19)29)45(42,43)24-7-10-37(22(38)23(39)8-11-44(40,41)12-9-23)21(24)6-1-15-13-16(2-4-18(15)24)25(30,26(31,32)33)27(34,35)36/h2-5,13-14,21,39H,1,6-12H2
• InChIKey: NDHMELMUEHGMOW-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone?

The IUPAC name of [9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone (CID 122679269) is [9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone.

What is the SMILES notation for [9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone?

The canonical SMILES for [9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone is O=C(N1CCC2(S(=O)(=O)c3ccc(F)c(F)c3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12)C1(O)CCS(=O)(=O)CC1.

What is the InChIKey of [9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone?

The InChIKey is NDHMELMUEHGMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F9NO6S2/c28-19-5-3-17(14-20(19)29)45(42,43)24-7-10-37(22(38)23(39)8-11-44(40,41)12-9-23)21(24)6-1-15-13-16(2-4-18(15)24)25(30,26(31,32)33)27(34,35)36/h2-5,13-14,21,39H,1,6-12H2.

What are the key properties of [9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone?

[9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone has a molecular weight of 693.61 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 122679269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).