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

C14H8N6Na2O6S2 — CID 6529994

IUPACdisodium;5-azido-2-[(E)-2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILES[N-]=[N+]=Nc1ccc(/C=C/c2ccc(N=[N+]=[N-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C14H10N6O6S2.2Na/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b2-1+;;
InChIKeyHYYYTIDWAIQGHI-SEPHDYHBSA-L
MW466.37 g/mol
LogP-2.44
Rot. Bonds6

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

disodium;5-azido-2-[(E)-2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate (PubChem CID 6529994) has the molecular formula C14H8N6Na2O6S2 and a molecular weight of 466.37 g/mol. Its IUPAC name is disodium;5-azido-2-[(E)-2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-azido-2-[(E)-2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate
PubChem CID6529994
Molecular FormulaC14H8N6Na2O6S2
Molecular Weight466.37 g/mol
Exact Mass465.97
IUPAC Namedisodium;5-azido-2-[(E)-2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILES[N-]=[N+]=Nc1ccc(/C=C/c2ccc(N=[N+]=[N-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C14H10N6O6S2.2Na/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b2-1+;;
InChIKeyHYYYTIDWAIQGHI-SEPHDYHBSA-L
XLogP-2.44
TPSA211.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 5-2.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Diaminostilbenedisulfonic acid
CID 6668
2,2'-Benzidinedisulfonic acid
CID 8337
4,4'-Dinitro-2,2'-stilbenedisulfonic acid
CID 5282251
4,4'-Diisothiocyanatostilbene-2,2'-disulfonic acid
CID 5281951
4,4'-Diamino-2,2'-stilbenedisulfonic acid, (E)-
CID 5284378
Disodium 4,4'-dinitro-2,2'-stilbenedisulfonate
CID 6433384
4,4'-diamino-2,2'-stilbenedisulfonic acid, disodium salt
CID 2837473
Benzenesulfonamide, 5-amino-2-methyl-N-phenyl-
CID 66235
Disodium 4,4'-diisothiocyanato-2,2'-stilbenedisulfonate, (E)-
CID 5702690
5-Nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 19459
4,4'-Dinitro-2,2'-stilbene disulfonate disodium salt
CID 19458
Dids
CID 40600

Frequently Asked Questions

What is the IUPAC name of disodium;5-azido-2-[(E)-2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-azido-2-[(E)-2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate (CID 6529994) is disodium;5-azido-2-[(E)-2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-azido-2-[(E)-2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-azido-2-[(E)-2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate is [N-]=[N+]=Nc1ccc(/C=C/c2ccc(N=[N+]=[N-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;5-azido-2-[(E)-2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The InChIKey is HYYYTIDWAIQGHI-SEPHDYHBSA-L. The full InChI is InChI=1S/C14H10N6O6S2.2Na/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b2-1+;;.
What are the key properties of disodium;5-azido-2-[(E)-2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate?
disodium;5-azido-2-[(E)-2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate has a molecular weight of 466.37 g/mol, XLogP of -2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-azido-2-[(E)-2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 6529994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).