hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium

C7H7N3O8S2 — CID 71374569

IUPAChydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1[N+]#N.O=S(=O)([O-])O
InChIInChI=1S/C7H6N3O4S.H2O4S/c1-15(13,14)7-4-5(10(11)12)2-3-6(7)9-8;1-5(2,3)4/h2-4H,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyLGYRUJPYKXXPRG-UHFFFAOYSA-M
MW325.28 g/mol
LogP0.49
Rot. Bonds2

About hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium

hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium (PubChem CID 71374569) has the molecular formula C7H7N3O8S2 and a molecular weight of 325.28 g/mol. Its IUPAC name is hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium.

Molecular Properties

Compound Namehydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium
PubChem CID71374569
Molecular FormulaC7H7N3O8S2
Molecular Weight325.28 g/mol
Exact Mass324.97
IUPAC Namehydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1[N+]#N.O=S(=O)([O-])O
InChIInChI=1S/C7H6N3O4S.H2O4S/c1-15(13,14)7-4-5(10(11)12)2-3-6(7)9-8;1-5(2,3)4/h2-4H,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyLGYRUJPYKXXPRG-UHFFFAOYSA-M
XLogP0.49
TPSA182.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-4-nitrobenzenediazonium;hydrogen sulfate
CID 14528947
2-chloro-4-[(4-nitrophenyl)diazenyl]benzenediazonium;hydrogen sulfate
CID 53471226
2-iodo-4-nitrobenzenediazonium
CID 134895733
2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
CID 22311166
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium
CID 173223766
2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate
CID 57356757
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
1-(2-amino-5-nitrophenyl)sulfonylethanol
CID 67948143
(4-nitro-2-sulfooxyphenyl) hydrogen sulfate
CID 15643718

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium?
The IUPAC name of hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium (CID 71374569) is hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium.
What is the SMILES notation for hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium?
The canonical SMILES for hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium is CS(=O)(=O)c1cc([N+](=O)[O-])ccc1[N+]#N.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium?
The InChIKey is LGYRUJPYKXXPRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N3O4S.H2O4S/c1-15(13,14)7-4-5(10(11)12)2-3-6(7)9-8;1-5(2,3)4/h2-4H,1H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium?
hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium has a molecular weight of 325.28 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium is sourced from PubChem (CID 71374569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).