(3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one

C19H19NO3S — CID 139085460

IUPAC(3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3Cc4ccccc4C[C@@H]3C2=O)cc1
InChIInChI=1S/C19H19NO3S/c1-13-6-8-17(9-7-13)24(22,23)20-12-16-10-14-4-2-3-5-15(14)11-18(16)19(20)21/h2-9,16,18H,10-12H2,1H3/t16-,18-/m0/s1
InChIKeyAGYNJGAMEPCNIO-WMZOPIPTSA-N
MW341.43 g/mol
LogP2.56
Rot. Bonds2

About (3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one

(3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one (PubChem CID 139085460) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is (3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one.

Molecular Properties

Compound Name(3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one
PubChem CID139085460
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name(3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3Cc4ccccc4C[C@@H]3C2=O)cc1
InChIInChI=1S/C19H19NO3S/c1-13-6-8-17(9-7-13)24(22,23)20-12-16-10-14-4-2-3-5-15(14)11-18(16)19(20)21/h2-9,16,18H,10-12H2,1H3/t16-,18-/m0/s1
InChIKeyAGYNJGAMEPCNIO-WMZOPIPTSA-N
XLogP2.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one?
The IUPAC name of (3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one (CID 139085460) is (3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one.
What is the SMILES notation for (3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one?
The canonical SMILES for (3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one is Cc1ccc(S(=O)(=O)N2C[C@@H]3Cc4ccccc4C[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one?
The InChIKey is AGYNJGAMEPCNIO-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-13-6-8-17(9-7-13)24(22,23)20-12-16-10-14-4-2-3-5-15(14)11-18(16)19(20)21/h2-9,16,18H,10-12H2,1H3/t16-,18-/m0/s1.
What are the key properties of (3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one?
(3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one has a molecular weight of 341.43 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-2-(4-methylphenyl)sulfonyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindol-3-one is sourced from PubChem (CID 139085460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).