disodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate

C14H12N2Na2O6S2 — CID 2837473

IUPACdisodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESNc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C14H14N2O6S2.2Na/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22;;/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyYAKFHPREDNNSFX-UHFFFAOYSA-L
MW414.37 g/mol
LogP-5.16
Rot. Bonds4

About disodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate

disodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate (PubChem CID 2837473) has the molecular formula C14H12N2Na2O6S2 and a molecular weight of 414.37 g/mol. Its IUPAC name is disodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate
PubChem CID2837473
Molecular FormulaC14H12N2Na2O6S2
Molecular Weight414.37 g/mol
Exact Mass413.99
IUPAC Namedisodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESNc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C14H14N2O6S2.2Na/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22;;/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyYAKFHPREDNNSFX-UHFFFAOYSA-L
XLogP-5.16
TPSA166.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 5-5.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate (CID 2837473) is disodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate is Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The InChIKey is YAKFHPREDNNSFX-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H14N2O6S2.2Na/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22;;/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2.
What are the key properties of disodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate?
disodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate has a molecular weight of 414.37 g/mol, XLogP of -5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 2837473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).