sulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate

C25H25NO7S2 — CID 90872964

IUPACsulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate
SMILESCC(C)Oc1ccc2c(c1)C(c1ccc(C=Cc3ccccc3S(=O)(=O)OS(=O)(=O)O)cc1)NC2
InChIInChI=1S/C25H25NO7S2/c1-17(2)32-22-14-13-21-16-26-25(23(21)15-22)20-11-8-18(9-12-20)7-10-19-5-3-4-6-24(19)34(27,28)33-35(29,30)31/h3-15,17,25-26H,16H2,1-2H3,(H,29,30,31)
InChIKeyIXIPXQCEODXFES-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.34
Rot. Bonds8

About sulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate

sulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate (PubChem CID 90872964) has the molecular formula C25H25NO7S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is sulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namesulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate
PubChem CID90872964
Molecular FormulaC25H25NO7S2
Molecular Weight515.61 g/mol
Exact Mass515.11
IUPAC Namesulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate
SMILESCC(C)Oc1ccc2c(c1)C(c1ccc(C=Cc3ccccc3S(=O)(=O)OS(=O)(=O)O)cc1)NC2
InChIInChI=1S/C25H25NO7S2/c1-17(2)32-22-14-13-21-16-26-25(23(21)15-22)20-11-8-18(9-12-20)7-10-19-5-3-4-6-24(19)34(27,28)33-35(29,30)31/h3-15,17,25-26H,16H2,1-2H3,(H,29,30,31)
InChIKeyIXIPXQCEODXFES-UHFFFAOYSA-N
XLogP4.34
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate?
The IUPAC name of sulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate (CID 90872964) is sulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for sulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate?
The canonical SMILES for sulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate is CC(C)Oc1ccc2c(c1)C(c1ccc(C=Cc3ccccc3S(=O)(=O)OS(=O)(=O)O)cc1)NC2.
What is the InChIKey of sulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate?
The InChIKey is IXIPXQCEODXFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO7S2/c1-17(2)32-22-14-13-21-16-26-25(23(21)15-22)20-11-8-18(9-12-20)7-10-19-5-3-4-6-24(19)34(27,28)33-35(29,30)31/h3-15,17,25-26H,16H2,1-2H3,(H,29,30,31).
What are the key properties of sulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate?
sulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate has a molecular weight of 515.61 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 2-[2-[4-(6-propan-2-yloxy-2,3-dihydro-1H-isoindol-1-yl)phenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 90872964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).