1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone

C27H25F8NO5S2 — CID 122678920

About 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone

1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone (PubChem CID 122678920) has the molecular formula C27H25F8NO5S2 and a molecular weight of 659.62 g/mol. Its IUPAC name is 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
• PubChem CID: 122678920
• Molecular Formula: C27H25F8NO5S2
• Molecular Weight: 659.62 g/mol
• Exact Mass: 659.10
• IUPAC Name: 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
• SMILES: O=C(CC1CCS(=O)(=O)C1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
• InChI: InChI=1S/C27H25F8NO5S2/c28-19-3-5-20(6-4-19)43(40,41)24-10-11-36(23(37)13-16-9-12-42(38,39)15-16)22(24)8-1-17-14-18(2-7-21(17)24)25(29,26(30,31)32)27(33,34)35/h2-7,14,16,22H,1,8-13,15H2/t16?,22-,24-/m1/s1
• InChIKey: UCYZQOKQNNPHCL-QOPVDAPCSA-N
• XLogP: 5.16
• TPSA: 88.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone?

The IUPAC name of 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone (CID 122678920) is 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone.

What is the SMILES notation for 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone?

The canonical SMILES for 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone is O=C(CC1CCS(=O)(=O)C1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.

What is the InChIKey of 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone?

The InChIKey is UCYZQOKQNNPHCL-QOPVDAPCSA-N. The full InChI is InChI=1S/C27H25F8NO5S2/c28-19-3-5-20(6-4-19)43(40,41)24-10-11-36(23(37)13-16-9-12-42(38,39)15-16)22(24)8-1-17-14-18(2-7-21(17)24)25(29,26(30,31)32)27(33,34)35/h2-7,14,16,22H,1,8-13,15H2/t16?,22-,24-/m1/s1.

What are the key properties of 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone?

1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone has a molecular weight of 659.62 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxothiolan-3-yl)ethanone is sourced from PubChem (CID 122678920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).