4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid

C31H24Cl4N6O25S5 — CID 161153090

IUPAC4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].Nc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-].O=S(=O)(O)c1cc(Cl)ccc1Cl.O=S(=O)(O)c1ccc(Cl)cc1.O=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H7NO5S.C6H4Cl2O3S.C6H3ClN2O7S.C6H5ClO3S.C6H5N3O7S/c1-5-2-3-6(14(11,12)13)4-7(5)8(9)10;7-4-1-2-5(8)6(3-4)12(9,10)11;7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13;7-5-1-3-6(4-2-5)11(8,9)10;7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13/h2-4H,1H3,(H,11,12,13);1-3H,(H,9,10,11);1-2H,(H,14,15,16);1-4H,(H,8,9,10);1-2H,7H2,(H,14,15,16)
InChIKeyUOYBSQGCIQGHCT-UHFFFAOYSA-N
MW1182.70 g/mol
LogP6.71
Rot. Bonds10

About 4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid

4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid (PubChem CID 161153090) has the molecular formula C31H24Cl4N6O25S5 and a molecular weight of 1182.70 g/mol. Its IUPAC name is 4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid
PubChem CID161153090
Molecular FormulaC31H24Cl4N6O25S5
Molecular Weight1182.70 g/mol
Exact Mass1179.81
IUPAC Name4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].Nc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-].O=S(=O)(O)c1cc(Cl)ccc1Cl.O=S(=O)(O)c1ccc(Cl)cc1.O=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H7NO5S.C6H4Cl2O3S.C6H3ClN2O7S.C6H5ClO3S.C6H5N3O7S/c1-5-2-3-6(14(11,12)13)4-7(5)8(9)10;7-4-1-2-5(8)6(3-4)12(9,10)11;7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13;7-5-1-3-6(4-2-5)11(8,9)10;7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13/h2-4H,1H3,(H,11,12,13);1-3H,(H,9,10,11);1-2H,(H,14,15,16);1-4H,(H,8,9,10);1-2H,7H2,(H,14,15,16)
InChIKeyUOYBSQGCIQGHCT-UHFFFAOYSA-N
XLogP6.71
TPSA513.57 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001182.70
LogP ≤ 56.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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'}

Analyze 4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid with MolForge

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Related Compounds

4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
CID 87064436
CID 87064436
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
CID 131880892
CID 131880892
3,4-dinitrobenzenesulfonic acid
CID 21271067
1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463683
4-chlorobenzenesulfonic acid;hydrazine
CID 157127100
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid?
The IUPAC name of 4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid (CID 161153090) is 4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid?
The canonical SMILES for 4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].Nc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-].O=S(=O)(O)c1cc(Cl)ccc1Cl.O=S(=O)(O)c1ccc(Cl)cc1.O=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid?
The InChIKey is UOYBSQGCIQGHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5S.C6H4Cl2O3S.C6H3ClN2O7S.C6H5ClO3S.C6H5N3O7S/c1-5-2-3-6(14(11,12)13)4-7(5)8(9)10;7-4-1-2-5(8)6(3-4)12(9,10)11;7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13;7-5-1-3-6(4-2-5)11(8,9)10;7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13/h2-4H,1H3,(H,11,12,13);1-3H,(H,9,10,11);1-2H,(H,14,15,16);1-4H,(H,8,9,10);1-2H,7H2,(H,14,15,16).
What are the key properties of 4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid?
4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid has a molecular weight of 1182.70 g/mol, XLogP of 6.71, 10 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 161153090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).