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

C30H31ClF7NO3S — CID 145184061

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

[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylcyclohexyl)methanone (PubChem CID 145184061) has the molecular formula C30H31ClF7NO3S and a molecular weight of 654.09 g/mol. Its IUPAC name is [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylcyclohexyl)methanone.

Molecular Properties

• Compound Name: [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylcyclohexyl)methanone
• PubChem CID: 145184061
• Molecular Formula: C30H31ClF7NO3S
• Molecular Weight: 654.09 g/mol
• Exact Mass: 653.16
• IUPAC Name: [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylcyclohexyl)methanone
• SMILES: Cc1ccc(S(=O)(=O)C23CCN(C(=O)C4CCC(C)CC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1Cl
• InChI: InChI=1S/C30H31ClF7NO3S/c1-17-3-6-19(7-4-17)26(40)39-14-13-27(43(41,42)22-10-5-18(2)24(31)16-22)23-11-9-21(15-20(23)8-12-25(27)39)28(32,29(33,34)35)30(36,37)38/h5,9-11,15-17,19,25H,3-4,6-8,12-14H2,1-2H3
• InChIKey: IRSUHZKBEFRBIR-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.09
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylcyclohexyl)methanone (CID 145184061) is [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylcyclohexyl)methanone.

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

The canonical SMILES for [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylcyclohexyl)methanone is Cc1ccc(S(=O)(=O)C23CCN(C(=O)C4CCC(C)CC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1Cl.

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

The InChIKey is IRSUHZKBEFRBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF7NO3S/c1-17-3-6-19(7-4-17)26(40)39-14-13-27(43(41,42)22-10-5-18(2)24(31)16-22)23-11-9-21(15-20(23)8-12-25(27)39)28(32,29(33,34)35)30(36,37)38/h5,9-11,15-17,19,25H,3-4,6-8,12-14H2,1-2H3.

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

[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylcyclohexyl)methanone has a molecular weight of 654.09 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylcyclohexyl)methanone is sourced from PubChem (CID 145184061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).