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

C23H19NNa2O7S2 — CID 87260339

IUPACdisodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[(E)-2-(4-methoxy-2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESCOc1ccc(/C=C/c2ccc(C3NCc4ccccc43)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C23H21NO7S2.2Na/c1-31-19-11-10-16(22(13-19)33(28,29)30)7-6-15-8-9-17(12-21(15)32(25,26)27)23-20-5-3-2-4-18(20)14-24-23;;/h2-13,23-24H,14H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b7-6+;;
InChIKeyICRIDNSZAWSKAR-KMXZHCNGSA-L
MW531.52 g/mol
LogP-3.13
Rot. Bonds6

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

disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[(E)-2-(4-methoxy-2-sulfonatophenyl)ethenyl]benzenesulfonate (PubChem CID 87260339) has the molecular formula C23H19NNa2O7S2 and a molecular weight of 531.52 g/mol. Its IUPAC name is disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[(E)-2-(4-methoxy-2-sulfonatophenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[(E)-2-(4-methoxy-2-sulfonatophenyl)ethenyl]benzenesulfonate
PubChem CID87260339
Molecular FormulaC23H19NNa2O7S2
Molecular Weight531.52 g/mol
Exact Mass531.04
IUPAC Namedisodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[(E)-2-(4-methoxy-2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESCOc1ccc(/C=C/c2ccc(C3NCc4ccccc43)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C23H21NO7S2.2Na/c1-31-19-11-10-16(22(13-19)33(28,29)30)7-6-15-8-9-17(12-21(15)32(25,26)27)23-20-5-3-2-4-18(20)14-24-23;;/h2-13,23-24H,14H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b7-6+;;
InChIKeyICRIDNSZAWSKAR-KMXZHCNGSA-L
XLogP-3.13
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 ≤ 5-3.13
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;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[(E)-2-(4-methoxy-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[(E)-2-(4-methoxy-2-sulfonatophenyl)ethenyl]benzenesulfonate (CID 87260339) is disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[(E)-2-(4-methoxy-2-sulfonatophenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[(E)-2-(4-methoxy-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[(E)-2-(4-methoxy-2-sulfonatophenyl)ethenyl]benzenesulfonate is COc1ccc(/C=C/c2ccc(C3NCc4ccccc43)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[(E)-2-(4-methoxy-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The InChIKey is ICRIDNSZAWSKAR-KMXZHCNGSA-L. The full InChI is InChI=1S/C23H21NO7S2.2Na/c1-31-19-11-10-16(22(13-19)33(28,29)30)7-6-15-8-9-17(12-21(15)32(25,26)27)23-20-5-3-2-4-18(20)14-24-23;;/h2-13,23-24H,14H2,1H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b7-6+;;.
What are the key properties of disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[(E)-2-(4-methoxy-2-sulfonatophenyl)ethenyl]benzenesulfonate?
disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[(E)-2-(4-methoxy-2-sulfonatophenyl)ethenyl]benzenesulfonate has a molecular weight of 531.52 g/mol, XLogP of -3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-(2,3-dihydro-1H-isoindol-1-yl)-2-[(E)-2-(4-methoxy-2-sulfonatophenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 87260339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).