[6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate

C25H25NO5S2 — CID 118968541

IUPAC[6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate
SMILESCC(C)c1ccc(Sc2ccc3c4c(cccc24)C(=O)N(OS(C)(=O)=O)C3=O)c(C(C)C)c1
InChIInChI=1S/C25H25NO5S2/c1-14(2)16-9-11-22(20(13-16)15(3)4)32-21-12-10-19-23-17(21)7-6-8-18(23)24(27)26(25(19)28)31-33(5,29)30/h6-15H,1-5H3
InChIKeyXBAXQRGMOYKCQN-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.72
Rot. Bonds6

About [6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate

[6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate (PubChem CID 118968541) has the molecular formula C25H25NO5S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is [6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate.

Molecular Properties

Compound Name[6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate
PubChem CID118968541
Molecular FormulaC25H25NO5S2
Molecular Weight483.61 g/mol
Exact Mass483.12
IUPAC Name[6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate
SMILESCC(C)c1ccc(Sc2ccc3c4c(cccc24)C(=O)N(OS(C)(=O)=O)C3=O)c(C(C)C)c1
InChIInChI=1S/C25H25NO5S2/c1-14(2)16-9-11-22(20(13-16)15(3)4)32-21-12-10-19-23-17(21)7-6-8-18(23)24(27)26(25(19)28)31-33(5,29)30/h6-15H,1-5H3
InChIKeyXBAXQRGMOYKCQN-UHFFFAOYSA-N
XLogP5.72
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate?
The IUPAC name of [6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate (CID 118968541) is [6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate.
What is the SMILES notation for [6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate?
The canonical SMILES for [6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate is CC(C)c1ccc(Sc2ccc3c4c(cccc24)C(=O)N(OS(C)(=O)=O)C3=O)c(C(C)C)c1.
What is the InChIKey of [6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate?
The InChIKey is XBAXQRGMOYKCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S2/c1-14(2)16-9-11-22(20(13-16)15(3)4)32-21-12-10-19-23-17(21)7-6-8-18(23)24(27)26(25(19)28)31-33(5,29)30/h6-15H,1-5H3.
What are the key properties of [6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate?
[6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate has a molecular weight of 483.61 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2,4-di(propan-2-yl)phenyl]sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate is sourced from PubChem (CID 118968541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).