tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate)

C28H22N2Na4O12S4 — CID 173446389

IUPACtetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate)
SMILESNC(=Cc1ccccc1S(=O)(=O)[O-])c1ccccc1S(=O)(=O)[O-].NC(=Cc1ccccc1S(=O)(=O)[O-])c1ccccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C14H13NO6S2.4Na/c2*15-12(11-6-2-4-8-14(11)23(19,20)21)9-10-5-1-3-7-13(10)22(16,17)18;;;;/h2*1-9H,15H2,(H,16,17,18)(H,19,20,21);;;;/q;;4*+1/p-4
InChIKeyUIYQZQIEHYPNSJ-UHFFFAOYSA-J
MW798.71 g/mol
LogP-10.08
Rot. Bonds8

About tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate)

tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate) (PubChem CID 173446389) has the molecular formula C28H22N2Na4O12S4 and a molecular weight of 798.71 g/mol. Its IUPAC name is tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate).

Molecular Properties

Compound Nametetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate)
PubChem CID173446389
Molecular FormulaC28H22N2Na4O12S4
Molecular Weight798.71 g/mol
Exact Mass797.96
IUPAC Nametetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate)
SMILESNC(=Cc1ccccc1S(=O)(=O)[O-])c1ccccc1S(=O)(=O)[O-].NC(=Cc1ccccc1S(=O)(=O)[O-])c1ccccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C14H13NO6S2.4Na/c2*15-12(11-6-2-4-8-14(11)23(19,20)21)9-10-5-1-3-7-13(10)22(16,17)18;;;;/h2*1-9H,15H2,(H,16,17,18)(H,19,20,21);;;;/q;;4*+1/p-4
InChIKeyUIYQZQIEHYPNSJ-UHFFFAOYSA-J
XLogP-10.08
TPSA280.84 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.71
LogP ≤ 5-10.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2-prop-1-en-2-ylbenzenesulfonate
CID 23706375
cesium 2-ethenylbenzenesulfonate
CID 87464479
disodium;2-[1,2-diisothiocyanato-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 87072457
sodium;formaldehyde;2-hydroxybenzenesulfonate
CID 87657944
2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]benzenesulfonate
CID 142408404
sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate
CID 139628613
sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate
CID 23705416
lithium 2-aminobenzenesulfonate
CID 59248314
disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate
CID 44602789
potassium 2-propoxycarbonylbenzenesulfonate
CID 87060428
trilithium;2-[2-[2-oxo-2-(2-sulfonatophenyl)ethyl]sulfonylazanidylsulfonylacetyl]benzenesulfonate
CID 102181568
triazanium;3-sulfonatophthalate
CID 172692318

Frequently Asked Questions

What is the IUPAC name of tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate)?
The IUPAC name of tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate) (CID 173446389) is tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate).
What is the SMILES notation for tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate)?
The canonical SMILES for tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate) is NC(=Cc1ccccc1S(=O)(=O)[O-])c1ccccc1S(=O)(=O)[O-].NC(=Cc1ccccc1S(=O)(=O)[O-])c1ccccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate)?
The InChIKey is UIYQZQIEHYPNSJ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H13NO6S2.4Na/c2*15-12(11-6-2-4-8-14(11)23(19,20)21)9-10-5-1-3-7-13(10)22(16,17)18;;;;/h2*1-9H,15H2,(H,16,17,18)(H,19,20,21);;;;/q;;4*+1/p-4.
What are the key properties of tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate)?
tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate) has a molecular weight of 798.71 g/mol, XLogP of -10.08, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium bis(2-[2-amino-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate) is sourced from PubChem (CID 173446389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).