disodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate

C16H8N2Na2O6S4 — CID 5353581

IUPACdisodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate
SMILESN#CSc1ccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C16H10N2O6S4.2Na/c17-9-26-14-6-4-12(16(8-14)28(22,23)24)2-1-11-3-5-13(18-10-25)7-15(11)27(19,20)21;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2/b2-1+;;
InChIKeyBMAOZGASBNWXDE-SEPHDYHBSA-L
MW498.50 g/mol
LogP-3.02
Rot. Bonds6

About disodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate

disodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate (PubChem CID 5353581) has the molecular formula C16H8N2Na2O6S4 and a molecular weight of 498.50 g/mol. Its IUPAC name is disodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate
PubChem CID5353581
Molecular FormulaC16H8N2Na2O6S4
Molecular Weight498.50 g/mol
Exact Mass497.91
IUPAC Namedisodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate
SMILESN#CSc1ccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C16H10N2O6S4.2Na/c17-9-26-14-6-4-12(16(8-14)28(22,23)24)2-1-11-3-5-13(18-10-25)7-15(11)27(19,20)21;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2/b2-1+;;
InChIKeyBMAOZGASBNWXDE-SEPHDYHBSA-L
XLogP-3.02
TPSA150.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 5-3.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate (CID 5353581) is disodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate is N#CSc1ccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate?
The InChIKey is BMAOZGASBNWXDE-SEPHDYHBSA-L. The full InChI is InChI=1S/C16H10N2O6S4.2Na/c17-9-26-14-6-4-12(16(8-14)28(22,23)24)2-1-11-3-5-13(18-10-25)7-15(11)27(19,20)21;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2/b2-1+;;.
What are the key properties of disodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate?
disodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate has a molecular weight of 498.50 g/mol, XLogP of -3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-isothiocyanato-2-[(E)-2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 5353581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).