2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid

C6H5ClN2O10S2 — CID 89253341

IUPAC2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
SMILESO=S(=O)(O)Cl.O=[N+]([O-])c1ccc([N+](=O)[O-])c(S(=O)(=O)O)c1
InChIInChI=1S/C6H4N2O7S.ClHO3S/c9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15;1-5(2,3)4/h1-3H,(H,13,14,15);(H,2,3,4)
InChIKeyRUASYRRTHUIWBY-UHFFFAOYSA-N
MW364.70 g/mol
LogP0.78
Rot. Bonds3

About 2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid

2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid (PubChem CID 89253341) has the molecular formula C6H5ClN2O10S2 and a molecular weight of 364.70 g/mol. Its IUPAC name is 2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid.

Molecular Properties

Compound Name2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
PubChem CID89253341
Molecular FormulaC6H5ClN2O10S2
Molecular Weight364.70 g/mol
Exact Mass363.91
IUPAC Name2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
SMILESO=S(=O)(O)Cl.O=[N+]([O-])c1ccc([N+](=O)[O-])c(S(=O)(=O)O)c1
InChIInChI=1S/C6H4N2O7S.ClHO3S/c9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15;1-5(2,3)4/h1-3H,(H,13,14,15);(H,2,3,4)
InChIKeyRUASYRRTHUIWBY-UHFFFAOYSA-N
XLogP0.78
TPSA195.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.70
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 10251961
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride
CID 173278342
CID 131878573
CID 131878573
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
sodium;hydride;4-nitro-2-sulfobenzoic acid
CID 173234399
2,4-dinitroaniline;sulfuric acid
CID 174852217
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid
CID 54602379
sodium;2-carbamoyl-5-nitrobenzenesulfonic acid;hydride
CID 173084688
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 154734921

Frequently Asked Questions

What is the IUPAC name of 2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid?
The IUPAC name of 2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid (CID 89253341) is 2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid.
What is the SMILES notation for 2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid?
The canonical SMILES for 2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid is O=S(=O)(O)Cl.O=[N+]([O-])c1ccc([N+](=O)[O-])c(S(=O)(=O)O)c1.
What is the InChIKey of 2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid?
The InChIKey is RUASYRRTHUIWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O7S.ClHO3S/c9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15;1-5(2,3)4/h1-3H,(H,13,14,15);(H,2,3,4).
What are the key properties of 2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid?
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid has a molecular weight of 364.70 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid is sourced from PubChem (CID 89253341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).