(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate

C27H29NO5S2 — CID 89182095

IUPAC(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
SMILESCCCCCCCCSc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C27H29NO5S2/c1-3-4-5-6-7-8-16-34-21-17-20-10-9-11-23-25(20)24(18-21)27(30)28(26(23)29)33-35(31,32)22-14-12-19(2)13-15-22/h9-15,17-18H,3-8,16H2,1-2H3
InChIKeyAHBKGSFWVWXVGK-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.52
Rot. Bonds11

About (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate

(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate (PubChem CID 89182095) has the molecular formula C27H29NO5S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
PubChem CID89182095
Molecular FormulaC27H29NO5S2
Molecular Weight511.67 g/mol
Exact Mass511.15
IUPAC Name(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
SMILESCCCCCCCCSc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C27H29NO5S2/c1-3-4-5-6-7-8-16-34-21-17-20-10-9-11-23-25(20)24(18-21)27(30)28(26(23)29)33-35(31,32)22-14-12-19(2)13-15-22/h9-15,17-18H,3-8,16H2,1-2H3
InChIKeyAHBKGSFWVWXVGK-UHFFFAOYSA-N
XLogP6.52
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.52
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 (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate (CID 89182095) is (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate is CCCCCCCCSc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)c1ccc(C)cc1)C2=O.
What is the InChIKey of (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The InChIKey is AHBKGSFWVWXVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5S2/c1-3-4-5-6-7-8-16-34-21-17-20-10-9-11-23-25(20)24(18-21)27(30)28(26(23)29)33-35(31,32)22-14-12-19(2)13-15-22/h9-15,17-18H,3-8,16H2,1-2H3.
What are the key properties of (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate has a molecular weight of 511.67 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 89182095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).