disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate

C12H6N2Na2O6S2 — CID 169434656

IUPACdisodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(SSc2cc([N+](=O)[O-])ccc2[O-])c1.[Na+].[Na+]
InChIInChI=1S/C12H8N2O6S2.2Na/c15-9-3-1-7(13(17)18)5-11(9)21-22-12-6-8(14(19)20)2-4-10(12)16;;/h1-6,15-16H;;/q;2*+1/p-2
InChIKeyDPAAZYIZNQQVSP-UHFFFAOYSA-L
MW384.30 g/mol
LogP-3.54
Rot. Bonds5

About disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate

disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate (PubChem CID 169434656) has the molecular formula C12H6N2Na2O6S2 and a molecular weight of 384.30 g/mol. Its IUPAC name is disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate.

Molecular Properties

Compound Namedisodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate
PubChem CID169434656
Molecular FormulaC12H6N2Na2O6S2
Molecular Weight384.30 g/mol
Exact Mass383.95
IUPAC Namedisodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(SSc2cc([N+](=O)[O-])ccc2[O-])c1.[Na+].[Na+]
InChIInChI=1S/C12H8N2O6S2.2Na/c15-9-3-1-7(13(17)18)5-11(9)21-22-12-6-8(14(19)20)2-4-10(12)16;;/h1-6,15-16H;;/q;2*+1/p-2
InChIKeyDPAAZYIZNQQVSP-UHFFFAOYSA-L
XLogP-3.54
TPSA132.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 5-3.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
2-cyano-4-nitrophenolate
CID 15373227
2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
CID 56691356
sodium;4-nitrophenolate;dihydrate
CID 2735104
sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate
CID 21233386
2-[(ethylazaniumyl)methyl]-4-nitrophenolate
CID 7015567
2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene
CID 154507132
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
sodium;azane;4-nitrophenolate
CID 174872097
4-[5-nitro-2-[[4-nitro-2-(thiadiazol-4-yl)phenyl]disulfanyl]phenyl]thiadiazole
CID 102527219
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
CID 7300824

Frequently Asked Questions

What is the IUPAC name of disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate?
The IUPAC name of disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate (CID 169434656) is disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate.
What is the SMILES notation for disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate?
The canonical SMILES for disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate is O=[N+]([O-])c1ccc([O-])c(SSc2cc([N+](=O)[O-])ccc2[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate?
The InChIKey is DPAAZYIZNQQVSP-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2O6S2.2Na/c15-9-3-1-7(13(17)18)5-11(9)21-22-12-6-8(14(19)20)2-4-10(12)16;;/h1-6,15-16H;;/q;2*+1/p-2.
What are the key properties of disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate?
disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate has a molecular weight of 384.30 g/mol, XLogP of -3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate is sourced from PubChem (CID 169434656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).