1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone

C29H29F8NO3S — CID 139386988

IUPAC1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C29H29F8NO3S/c30-22-9-11-23(12-10-22)42(40,41)26-17-38(25(39)14-18-4-2-1-3-5-18)16-21(26)7-6-19-15-20(8-13-24(19)26)27(31,28(32,33)34)29(35,36)37/h8-13,15,18,21H,1-7,14,16-17H2
InChIKeyASHIZLLJJCLBPO-UHFFFAOYSA-N
MW623.61 g/mol
LogP7.16
Rot. Bonds5

About 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone

1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone (PubChem CID 139386988) has the molecular formula C29H29F8NO3S and a molecular weight of 623.61 g/mol. Its IUPAC name is 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone
PubChem CID139386988
Molecular FormulaC29H29F8NO3S
Molecular Weight623.61 g/mol
Exact Mass623.17
IUPAC Name1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C29H29F8NO3S/c30-22-9-11-23(12-10-22)42(40,41)26-17-38(25(39)14-18-4-2-1-3-5-18)16-21(26)7-6-19-15-20(8-13-24(19)26)27(31,28(32,33)34)29(35,36)37/h8-13,15,18,21H,1-7,14,16-17H2
InChIKeyASHIZLLJJCLBPO-UHFFFAOYSA-N
XLogP7.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.61
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone (CID 139386988) is 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone is O=C(CC1CCCCC1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone?
The InChIKey is ASHIZLLJJCLBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F8NO3S/c30-22-9-11-23(12-10-22)42(40,41)26-17-38(25(39)14-18-4-2-1-3-5-18)16-21(26)7-6-19-15-20(8-13-24(19)26)27(31,28(32,33)34)29(35,36)37/h8-13,15,18,21H,1-7,14,16-17H2.
What are the key properties of 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone?
1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone has a molecular weight of 623.61 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-2-cyclohexylethanone is sourced from PubChem (CID 139386988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).