[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]-(cyclopenten-1-yl)methanone

C27H23F8NO3S — CID 122678825

IUPAC[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]-(cyclopenten-1-yl)methanone
SMILESO=C(C1=CCCC1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H23F8NO3S/c28-20-8-10-21(11-9-20)40(38,39)24-15-36(23(37)16-3-1-2-4-16)14-19(24)6-5-17-13-18(7-12-22(17)24)25(29,26(30,31)32)27(33,34)35/h3,7-13,19H,1-2,4-6,14-15H2
InChIKeyDZUXOKIFEXTESF-UHFFFAOYSA-N
MW593.54 g/mol
LogP6.30
Rot. Bonds4

About [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]-(cyclopenten-1-yl)methanone

[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]-(cyclopenten-1-yl)methanone (PubChem CID 122678825) has the molecular formula C27H23F8NO3S and a molecular weight of 593.54 g/mol. Its IUPAC name is [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]-(cyclopenten-1-yl)methanone.

Molecular Properties

Compound Name[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]-(cyclopenten-1-yl)methanone
PubChem CID122678825
Molecular FormulaC27H23F8NO3S
Molecular Weight593.54 g/mol
Exact Mass593.13
IUPAC Name[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]-(cyclopenten-1-yl)methanone
SMILESO=C(C1=CCCC1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H23F8NO3S/c28-20-8-10-21(11-9-20)40(38,39)24-15-36(23(37)16-3-1-2-4-16)14-19(24)6-5-17-13-18(7-12-22(17)24)25(29,26(30,31)32)27(33,34)35/h3,7-13,19H,1-2,4-6,14-15H2
InChIKeyDZUXOKIFEXTESF-UHFFFAOYSA-N
XLogP6.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.54
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [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]-(cyclopenten-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]-(cyclopenten-1-yl)methanone?
The IUPAC name of [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]-(cyclopenten-1-yl)methanone (CID 122678825) is [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]-(cyclopenten-1-yl)methanone.
What is the SMILES notation for [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]-(cyclopenten-1-yl)methanone?
The canonical SMILES for [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]-(cyclopenten-1-yl)methanone is O=C(C1=CCCC1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [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]-(cyclopenten-1-yl)methanone?
The InChIKey is DZUXOKIFEXTESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F8NO3S/c28-20-8-10-21(11-9-20)40(38,39)24-15-36(23(37)16-3-1-2-4-16)14-19(24)6-5-17-13-18(7-12-22(17)24)25(29,26(30,31)32)27(33,34)35/h3,7-13,19H,1-2,4-6,14-15H2.
What are the key properties of [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]-(cyclopenten-1-yl)methanone?
[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]-(cyclopenten-1-yl)methanone has a molecular weight of 593.54 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-(cyclopenten-1-yl)methanone is sourced from PubChem (CID 122678825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).