disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate

C16H8N2Na2O6S4 — CID 87072457

IUPACdisodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1C(N=C=S)=C(N=C=S)c1ccccc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H10N2O6S4.2Na/c19-27(20,21)13-7-3-1-5-11(13)15(17-9-25)16(18-10-26)12-6-2-4-8-14(12)28(22,23)24;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKeyZURGMLUCNCRGFC-UHFFFAOYSA-L
MW498.50 g/mol
LogP-3.47
Rot. Bonds6

About disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate

disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate (PubChem CID 87072457) has the molecular formula C16H8N2Na2O6S4 and a molecular weight of 498.50 g/mol. Its IUPAC name is disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
PubChem CID87072457
Molecular FormulaC16H8N2Na2O6S4
Molecular Weight498.50 g/mol
Exact Mass497.91
IUPAC Namedisodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1C(N=C=S)=C(N=C=S)c1ccccc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H10N2O6S4.2Na/c19-27(20,21)13-7-3-1-5-11(13)15(17-9-25)16(18-10-26)12-6-2-4-8-14(12)28(22,23)24;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKeyZURGMLUCNCRGFC-UHFFFAOYSA-L
XLogP-3.47
TPSA139.12 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 ≤ 5-3.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

sodium 2-prop-1-en-2-ylbenzenesulfonate
CID 23706375
tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate)
CID 173446389
sodium;formaldehyde;2-hydroxybenzenesulfonate
CID 87657944
trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate
CID 102181568
disodium;5-sulfonatonaphthalene-1-carboxylate
CID 160700903
sodium 8-hydroxynaphthalene-1-sulfonate
CID 23672328
2-iodobenzoyl isothiocyanate
CID 15650510
potassium 2-propoxycarbonylbenzenesulfonate
CID 87060428
silver 2-iodobenzenesulfonate
CID 139842284
2-bromobenzenesulfonate
CID 23001018
lithium 2-aminobenzenesulfonate
CID 59248314
2-diazoniobenzenesulfonate
CID 10535477

Frequently Asked Questions

What is the IUPAC name of disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?
The IUPAC name of disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate (CID 87072457) is disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?
The canonical SMILES for disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate is O=S(=O)([O-])c1ccccc1C(N=C=S)=C(N=C=S)c1ccccc1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?
The InChIKey is ZURGMLUCNCRGFC-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H10N2O6S4.2Na/c19-27(20,21)13-7-3-1-5-11(13)15(17-9-25)16(18-10-26)12-6-2-4-8-14(12)28(22,23)24;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?
disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate has a molecular weight of 498.50 g/mol, XLogP of -3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 87072457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).