[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone

C30H28Cl2FNO6S2 — CID 155307790

About [(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone

[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 155307790) has the molecular formula C30H28Cl2FNO6S2 and a molecular weight of 652.59 g/mol. Its IUPAC name is [(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

• Compound Name: [(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone
• PubChem CID: 155307790
• Molecular Formula: C30H28Cl2FNO6S2
• Molecular Weight: 652.59 g/mol
• Exact Mass: 651.07
• IUPAC Name: [(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone
• SMILES: O=C(C1CCS(=O)(=O)C1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(OCc4c(Cl)cccc4Cl)cc3CC[C@@H]12
• InChI: InChI=1S/C30H28Cl2FNO6S2/c31-26-2-1-3-27(32)24(26)17-40-22-7-10-25-19(16-22)4-11-28-30(25,42(38,39)23-8-5-21(33)6-9-23)13-14-34(28)29(35)20-12-15-41(36,37)18-20/h1-3,5-10,16,20,28H,4,11-15,17-18H2/t20?,28-,30-/m1/s1
• InChIKey: VRGALGQLYAJPKE-HZFOSRTRSA-N
• XLogP: 5.36
• TPSA: 97.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone?

The IUPAC name of [(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone (CID 155307790) is [(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone.

What is the SMILES notation for [(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone?

The canonical SMILES for [(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone is O=C(C1CCS(=O)(=O)C1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(OCc4c(Cl)cccc4Cl)cc3CC[C@@H]12.

What is the InChIKey of [(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone?

The InChIKey is VRGALGQLYAJPKE-HZFOSRTRSA-N. The full InChI is InChI=1S/C30H28Cl2FNO6S2/c31-26-2-1-3-27(32)24(26)17-40-22-7-10-25-19(16-22)4-11-28-30(25,42(38,39)23-8-5-21(33)6-9-23)13-14-34(28)29(35)20-12-15-41(36,37)18-20/h1-3,5-10,16,20,28H,4,11-15,17-18H2/t20?,28-,30-/m1/s1.

What are the key properties of [(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone?

[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 652.59 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 155307790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).