(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate

C26H27NO5S2 — CID 89182050

IUPAC(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate
SMILESCCCCCCCCSc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O
InChIInChI=1S/C26H27NO5S2/c1-2-3-4-5-6-10-18-33-23-17-16-22-24-20(23)14-11-15-21(24)25(28)27(26(22)29)32-34(30,31)19-12-8-7-9-13-19/h7-9,11-17H,2-6,10,18H2,1H3
InChIKeyXAPOPYBAZYOHSP-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.21
Rot. Bonds11

About (6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate

(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate (PubChem CID 89182050) has the molecular formula C26H27NO5S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is (6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate.

Molecular Properties

Compound Name(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate
PubChem CID89182050
Molecular FormulaC26H27NO5S2
Molecular Weight497.64 g/mol
Exact Mass497.13
IUPAC Name(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate
SMILESCCCCCCCCSc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O
InChIInChI=1S/C26H27NO5S2/c1-2-3-4-5-6-10-18-33-23-17-16-22-24-20(23)14-11-15-21(24)25(28)27(26(22)29)32-34(30,31)19-12-8-7-9-13-19/h7-9,11-17H,2-6,10,18H2,1H3
InChIKeyXAPOPYBAZYOHSP-UHFFFAOYSA-N
XLogP6.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate?
The IUPAC name of (6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate (CID 89182050) is (6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate.
What is the SMILES notation for (6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate?
The canonical SMILES for (6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate is CCCCCCCCSc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O.
What is the InChIKey of (6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate?
The InChIKey is XAPOPYBAZYOHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S2/c1-2-3-4-5-6-10-18-33-23-17-16-22-24-20(23)14-11-15-21(24)25(28)27(26(22)29)32-34(30,31)19-12-8-7-9-13-19/h7-9,11-17H,2-6,10,18H2,1H3.
What are the key properties of (6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate?
(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate has a molecular weight of 497.64 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate is sourced from PubChem (CID 89182050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).