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

C30H31ClF7NO3S — CID 145184214

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

[9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone (PubChem CID 145184214) has the molecular formula C30H31ClF7NO3S and a molecular weight of 654.09 g/mol. Its IUPAC name is [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone.

Molecular Properties

• Compound Name: [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone
• PubChem CID: 145184214
• Molecular Formula: C30H31ClF7NO3S
• Molecular Weight: 654.09 g/mol
• Exact Mass: 653.16
• IUPAC Name: [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone
• SMILES: CCC1CCC(C(=O)N2CCC3(S(=O)(=O)c4ccc(Cl)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC23)CC1
• InChI: InChI=1S/C30H31ClF7NO3S/c1-2-18-3-5-19(6-4-18)26(40)39-16-15-27(43(41,42)23-11-9-22(31)10-12-23)24-13-8-21(17-20(24)7-14-25(27)39)28(32,29(33,34)35)30(36,37)38/h8-13,17-19,25H,2-7,14-16H2,1H3
• InChIKey: VJONFMQRGQOBBZ-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.09
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone (CID 145184214) is [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone.

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

The canonical SMILES for [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone is CCC1CCC(C(=O)N2CCC3(S(=O)(=O)c4ccc(Cl)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC23)CC1.

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

The InChIKey is VJONFMQRGQOBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF7NO3S/c1-2-18-3-5-19(6-4-18)26(40)39-16-15-27(43(41,42)23-11-9-22(31)10-12-23)24-13-8-21(17-20(24)7-14-25(27)39)28(32,29(33,34)35)30(36,37)38/h8-13,17-19,25H,2-7,14-16H2,1H3.

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

[9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone has a molecular weight of 654.09 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone is sourced from PubChem (CID 145184214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).