[6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate

C28H31NO7S2 — CID 139316276

IUPAC[6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate
SMILESCOCCCCSc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)CC13CCC14C(CC3=O)C4(C)C)C2=O
InChIInChI=1S/C28H31NO7S2/c1-26(2)21-15-22(30)27(11-12-28(21,26)27)16-38(33,34)36-29-24(31)18-8-6-7-17-20(37-14-5-4-13-35-3)10-9-19(23(17)18)25(29)32/h6-10,21H,4-5,11-16H2,1-3H3
InChIKeyAKQKINBBCQKABH-UHFFFAOYSA-N
MW557.69 g/mol
LogP4.61
Rot. Bonds10

About [6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate

[6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate (PubChem CID 139316276) has the molecular formula C28H31NO7S2 and a molecular weight of 557.69 g/mol. Its IUPAC name is [6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate.

Molecular Properties

Compound Name[6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate
PubChem CID139316276
Molecular FormulaC28H31NO7S2
Molecular Weight557.69 g/mol
Exact Mass557.15
IUPAC Name[6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate
SMILESCOCCCCSc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)CC13CCC14C(CC3=O)C4(C)C)C2=O
InChIInChI=1S/C28H31NO7S2/c1-26(2)21-15-22(30)27(11-12-28(21,26)27)16-38(33,34)36-29-24(31)18-8-6-7-17-20(37-14-5-4-13-35-3)10-9-19(23(17)18)25(29)32/h6-10,21H,4-5,11-16H2,1-3H3
InChIKeyAKQKINBBCQKABH-UHFFFAOYSA-N
XLogP4.61
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate with MolForge

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Related Compounds

[6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 89182041
[6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 149108648
[6-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] bicyclo[2.2.1]heptane-2-sulfonate
CID 163855396
(1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate
CID 118968509
(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182059
[6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 89182064
(6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 118968461
[5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 166929513
(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 118968470
2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione
CID 118968497
[6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate
CID 153301258
2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid
CID 14745999

Frequently Asked Questions

What is the IUPAC name of [6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate?
The IUPAC name of [6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate (CID 139316276) is [6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate.
What is the SMILES notation for [6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate?
The canonical SMILES for [6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate is COCCCCSc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)CC13CCC14C(CC3=O)C4(C)C)C2=O.
What is the InChIKey of [6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate?
The InChIKey is AKQKINBBCQKABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO7S2/c1-26(2)21-15-22(30)27(11-12-28(21,26)27)16-38(33,34)36-29-24(31)18-8-6-7-17-20(37-14-5-4-13-35-3)10-9-19(23(17)18)25(29)32/h6-10,21H,4-5,11-16H2,1-3H3.
What are the key properties of [6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate?
[6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate has a molecular weight of 557.69 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate is sourced from PubChem (CID 139316276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).