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

C14H8N2Na2O10S2 — CID 6433384

IUPACdisodium;5-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESO=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C14H10N2O10S2.2Na/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b2-1+;;
InChIKeySDCDTWFAOKXZHD-SEPHDYHBSA-L
MW474.34 g/mol
LogP-4.51
Rot. Bonds6

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

disodium;5-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate (PubChem CID 6433384) has the molecular formula C14H8N2Na2O10S2 and a molecular weight of 474.34 g/mol. Its IUPAC name is disodium;5-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
PubChem CID6433384
Molecular FormulaC14H8N2Na2O10S2
Molecular Weight474.34 g/mol
Exact Mass473.94
IUPAC Namedisodium;5-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESO=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C14H10N2O10S2.2Na/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b2-1+;;
InChIKeySDCDTWFAOKXZHD-SEPHDYHBSA-L
XLogP-4.51
TPSA200.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 5-4.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-nitrobenzenesulfonic acid
CID 8458
Diaminostilbenedisulfonic acid
CID 6668
4,4'-Dinitro-2,2'-stilbenedisulfonic acid
CID 5282251
4,4'-Diamino-2,2'-stilbenedisulfonic acid, (E)-
CID 5284378
N,N,2-trimethyl-5-nitrobenzenesulfonamide
CID 2921148
4,4'-diamino-2,2'-stilbenedisulfonic acid, disodium salt
CID 2837473
o-Toluenesulfonyl chloride, 5-nitro-
CID 8457
4-Amino-4'-nitrostilbene-2,2'-disulfonic acid
CID 5473847
2-Methyl-5-nitrobenzene-1-sulfonamide
CID 234282
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

Frequently Asked Questions

What is the IUPAC name of disodium;5-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate (CID 6433384) is disodium;5-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate is O=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;5-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The InChIKey is SDCDTWFAOKXZHD-SEPHDYHBSA-L. The full InChI is InChI=1S/C14H10N2O10S2.2Na/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)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-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate?
disodium;5-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate has a molecular weight of 474.34 g/mol, XLogP of -4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 6433384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).