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-cyclohexylbutan-1-one

C31H33F8NO3S — CID 138592480

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-cyclohexylbutan-1-one
SMILESCCC(C(=O)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1)C1CCCCC1
InChIInChI=1S/C31H33F8NO3S/c1-2-25(19-6-4-3-5-7-19)27(41)40-17-22-9-8-20-16-21(29(33,30(34,35)36)31(37,38)39)10-15-26(20)28(22,18-40)44(42,43)24-13-11-23(32)12-14-24/h10-16,19,22,25H,2-9,17-18H2,1H3
InChIKeyRPYWEVORGVWYHQ-UHFFFAOYSA-N
MW651.66 g/mol
LogP7.80
Rot. Bonds6

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-cyclohexylbutan-1-one

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-cyclohexylbutan-1-one (PubChem CID 138592480) has the molecular formula C31H33F8NO3S and a molecular weight of 651.66 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-cyclohexylbutan-1-one.

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-cyclohexylbutan-1-one
PubChem CID138592480
Molecular FormulaC31H33F8NO3S
Molecular Weight651.66 g/mol
Exact Mass651.21
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-cyclohexylbutan-1-one
SMILESCCC(C(=O)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1)C1CCCCC1
InChIInChI=1S/C31H33F8NO3S/c1-2-25(19-6-4-3-5-7-19)27(41)40-17-22-9-8-20-16-21(29(33,30(34,35)36)31(37,38)39)10-15-26(20)28(22,18-40)44(42,43)24-13-11-23(32)12-14-24/h10-16,19,22,25H,2-9,17-18H2,1H3
InChIKeyRPYWEVORGVWYHQ-UHFFFAOYSA-N
XLogP7.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.66
LogP ≤ 57.80
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-cyclohexylbutan-1-one 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-cyclohexylbutan-1-one?
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-cyclohexylbutan-1-one (CID 138592480) 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-cyclohexylbutan-1-one.
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-cyclohexylbutan-1-one?
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-cyclohexylbutan-1-one is CCC(C(=O)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1)C1CCCCC1.
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-cyclohexylbutan-1-one?
The InChIKey is RPYWEVORGVWYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F8NO3S/c1-2-25(19-6-4-3-5-7-19)27(41)40-17-22-9-8-20-16-21(29(33,30(34,35)36)31(37,38)39)10-15-26(20)28(22,18-40)44(42,43)24-13-11-23(32)12-14-24/h10-16,19,22,25H,2-9,17-18H2,1H3.
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-cyclohexylbutan-1-one?
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-cyclohexylbutan-1-one has a molecular weight of 651.66 g/mol, XLogP of 7.80, 6 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-cyclohexylbutan-1-one is sourced from PubChem (CID 138592480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).