disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate

C23H19NNa2O7S2 — CID 87260341

IUPACdisodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate
SMILESCOc1ccc(C(=Cc2ccccc2S(=O)(=O)[O-])c2cccc3c2CNC3)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C23H21NO7S2.2Na/c1-31-17-9-10-19(23(12-17)33(28,29)30)20(18-7-4-6-16-13-24-14-21(16)18)11-15-5-2-3-8-22(15)32(25,26)27;;/h2-12,24H,13-14H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKeyDLBVODAWUOYNCH-UHFFFAOYSA-L
MW531.52 g/mol
LogP-3.30
Rot. Bonds6

About disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate

disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate (PubChem CID 87260341) has the molecular formula C23H19NNa2O7S2 and a molecular weight of 531.52 g/mol. Its IUPAC name is disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate.

Molecular Properties

Compound Namedisodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate
PubChem CID87260341
Molecular FormulaC23H19NNa2O7S2
Molecular Weight531.52 g/mol
Exact Mass531.04
IUPAC Namedisodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate
SMILESCOc1ccc(C(=Cc2ccccc2S(=O)(=O)[O-])c2cccc3c2CNC3)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C23H21NO7S2.2Na/c1-31-17-9-10-19(23(12-17)33(28,29)30)20(18-7-4-6-16-13-24-14-21(16)18)11-15-5-2-3-8-22(15)32(25,26)27;;/h2-12,24H,13-14H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKeyDLBVODAWUOYNCH-UHFFFAOYSA-L
XLogP-3.30
TPSA135.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 5-3.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate?
The IUPAC name of disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate (CID 87260341) is disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate.
What is the SMILES notation for disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate?
The canonical SMILES for disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate is COc1ccc(C(=Cc2ccccc2S(=O)(=O)[O-])c2cccc3c2CNC3)c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate?
The InChIKey is DLBVODAWUOYNCH-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H21NO7S2.2Na/c1-31-17-9-10-19(23(12-17)33(28,29)30)20(18-7-4-6-16-13-24-14-21(16)18)11-15-5-2-3-8-22(15)32(25,26)27;;/h2-12,24H,13-14H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2.
What are the key properties of disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate?
disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate has a molecular weight of 531.52 g/mol, XLogP of -3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[1-(2,3-dihydro-1H-isoindol-4-yl)-2-(2-sulfonatophenyl)ethenyl]-5-methoxybenzenesulfonate is sourced from PubChem (CID 87260341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).