sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate

C24H23NO7S2 — CID 57231672

IUPACsulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate
SMILESCCOc1ccc(C=C(c2ccccc2)c2cccc3c2CNC3)c(S(=O)(=O)OS(=O)(=O)O)c1
InChIInChI=1S/C24H23NO7S2/c1-2-31-20-12-11-18(24(14-20)33(26,27)32-34(28,29)30)13-22(17-7-4-3-5-8-17)21-10-6-9-19-15-25-16-23(19)21/h3-14,25H,2,15-16H2,1H3,(H,28,29,30)
InChIKeyQODKDSPBPIVYSI-UHFFFAOYSA-N
MW501.58 g/mol
LogP3.79
Rot. Bonds8

About sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate

sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate (PubChem CID 57231672) has the molecular formula C24H23NO7S2 and a molecular weight of 501.58 g/mol. Its IUPAC name is sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate.

Molecular Properties

Compound Namesulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate
PubChem CID57231672
Molecular FormulaC24H23NO7S2
Molecular Weight501.58 g/mol
Exact Mass501.09
IUPAC Namesulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate
SMILESCCOc1ccc(C=C(c2ccccc2)c2cccc3c2CNC3)c(S(=O)(=O)OS(=O)(=O)O)c1
InChIInChI=1S/C24H23NO7S2/c1-2-31-20-12-11-18(24(14-20)33(26,27)32-34(28,29)30)13-22(17-7-4-3-5-8-17)21-10-6-9-19-15-25-16-23(19)21/h3-14,25H,2,15-16H2,1H3,(H,28,29,30)
InChIKeyQODKDSPBPIVYSI-UHFFFAOYSA-N
XLogP3.79
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.79
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-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate?
The IUPAC name of sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate (CID 57231672) is sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate.
What is the SMILES notation for sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate?
The canonical SMILES for sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate is CCOc1ccc(C=C(c2ccccc2)c2cccc3c2CNC3)c(S(=O)(=O)OS(=O)(=O)O)c1.
What is the InChIKey of sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate?
The InChIKey is QODKDSPBPIVYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO7S2/c1-2-31-20-12-11-18(24(14-20)33(26,27)32-34(28,29)30)13-22(17-7-4-3-5-8-17)21-10-6-9-19-15-25-16-23(19)21/h3-14,25H,2,15-16H2,1H3,(H,28,29,30).
What are the key properties of sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate?
sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate has a molecular weight of 501.58 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 2-[2-(2,3-dihydro-1H-isoindol-4-yl)-2-phenylethenyl]-5-ethoxybenzenesulfonate is sourced from PubChem (CID 57231672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).