(1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one

C24H36O3S — CID 11524255

IUPAC(1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one
SMILESCCCCCCCCC[C@@]12CCC(=O)[C@]1(S(=O)(=O)c1c(C)cc(C)cc1C)C2
InChIInChI=1S/C24H36O3S/c1-5-6-7-8-9-10-11-13-23-14-12-21(25)24(23,17-23)28(26,27)22-19(3)15-18(2)16-20(22)4/h15-16H,5-14,17H2,1-4H3/t23-,24+/m0/s1
InChIKeyGKKOGFXSLVPCDW-BJKOFHAPSA-N
MW404.62 g/mol
LogP6.02
Rot. Bonds10

About (1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one

(1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one (PubChem CID 11524255) has the molecular formula C24H36O3S and a molecular weight of 404.62 g/mol. Its IUPAC name is (1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one
PubChem CID11524255
Molecular FormulaC24H36O3S
Molecular Weight404.62 g/mol
Exact Mass404.24
IUPAC Name(1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one
SMILESCCCCCCCCC[C@@]12CCC(=O)[C@]1(S(=O)(=O)c1c(C)cc(C)cc1C)C2
InChIInChI=1S/C24H36O3S/c1-5-6-7-8-9-10-11-13-23-14-12-21(25)24(23,17-23)28(26,27)22-19(3)15-18(2)16-20(22)4/h15-16H,5-14,17H2,1-4H3/t23-,24+/m0/s1
InChIKeyGKKOGFXSLVPCDW-BJKOFHAPSA-N
XLogP6.02
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.62
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one (CID 11524255) is (1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one is CCCCCCCCC[C@@]12CCC(=O)[C@]1(S(=O)(=O)c1c(C)cc(C)cc1C)C2.
What is the InChIKey of (1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one?
The InChIKey is GKKOGFXSLVPCDW-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H36O3S/c1-5-6-7-8-9-10-11-13-23-14-12-21(25)24(23,17-23)28(26,27)22-19(3)15-18(2)16-20(22)4/h15-16H,5-14,17H2,1-4H3/t23-,24+/m0/s1.
What are the key properties of (1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one?
(1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one has a molecular weight of 404.62 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-5-nonyl-1-(2,4,6-trimethylphenyl)sulfonylbicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11524255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).