2,5-dinitrosobenzenesulfonic acid

C6H4N2O5S — CID 129302299

IUPAC2,5-dinitrosobenzenesulfonic acid
SMILESO=Nc1ccc(N=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C6H4N2O5S/c9-7-4-1-2-5(8-10)6(3-4)14(11,12)13/h1-3H,(H,11,12,13)
InChIKeyBXIBUZOHYCCUPP-UHFFFAOYSA-N
MW216.17 g/mol
LogP1.73
Rot. Bonds3

About 2,5-dinitrosobenzenesulfonic acid

2,5-dinitrosobenzenesulfonic acid (PubChem CID 129302299) has the molecular formula C6H4N2O5S and a molecular weight of 216.17 g/mol. Its IUPAC name is 2,5-dinitrosobenzenesulfonic acid.

Molecular Properties

Compound Name2,5-dinitrosobenzenesulfonic acid
PubChem CID129302299
Molecular FormulaC6H4N2O5S
Molecular Weight216.17 g/mol
Exact Mass215.98
IUPAC Name2,5-dinitrosobenzenesulfonic acid
SMILESO=Nc1ccc(N=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C6H4N2O5S/c9-7-4-1-2-5(8-10)6(3-4)14(11,12)13/h1-3H,(H,11,12,13)
InChIKeyBXIBUZOHYCCUPP-UHFFFAOYSA-N
XLogP1.73
TPSA113.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-trinitrosobenzene
CID 163458443
disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate
CID 122404064
8-hydroxy-7-nitrosonaphthalene-1-sulfonic acid
CID 23422680
2-methyl-1,4-dinitrosobenzene
CID 2749266
2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid
CID 139238898
4-(aminodiazenyl)benzene-1,2-disulfonic acid
CID 154203032
8-nitrosoquinoline-5-sulfonic acid
CID 121342160
1-iodo-2,4-dinitrosobenzene
CID 149052807
2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid
CID 23452213
5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid
CID 136981116
5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135422240
5-ethoxy-2-[(4-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019151

Frequently Asked Questions

What is the IUPAC name of 2,5-dinitrosobenzenesulfonic acid?
The IUPAC name of 2,5-dinitrosobenzenesulfonic acid (CID 129302299) is 2,5-dinitrosobenzenesulfonic acid.
What is the SMILES notation for 2,5-dinitrosobenzenesulfonic acid?
The canonical SMILES for 2,5-dinitrosobenzenesulfonic acid is O=Nc1ccc(N=O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2,5-dinitrosobenzenesulfonic acid?
The InChIKey is BXIBUZOHYCCUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O5S/c9-7-4-1-2-5(8-10)6(3-4)14(11,12)13/h1-3H,(H,11,12,13).
What are the key properties of 2,5-dinitrosobenzenesulfonic acid?
2,5-dinitrosobenzenesulfonic acid has a molecular weight of 216.17 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dinitrosobenzenesulfonic acid is sourced from PubChem (CID 129302299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).