sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate

C19H13N4NaO9S — CID 90475209

IUPACsodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate
SMILESO=C(O)c1cc([N+](=O)[O-])c(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C19H14N4O9S.Na/c24-19(25)11-8-15(22(26)27)18(16(9-11)23(28)29)21-13-6-7-14(17(10-13)33(30,31)32)20-12-4-2-1-3-5-12;/h1-10,20-21H,(H,24,25)(H,30,31,32);/q;+1/p-1
InChIKeyDQKWZGAUMHSKOC-UHFFFAOYSA-M
MW496.39 g/mol
LogP0.60
Rot. Bonds8

About sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate

sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate (PubChem CID 90475209) has the molecular formula C19H13N4NaO9S and a molecular weight of 496.39 g/mol. Its IUPAC name is sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate
PubChem CID90475209
Molecular FormulaC19H13N4NaO9S
Molecular Weight496.39 g/mol
Exact Mass496.03
IUPAC Namesodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate
SMILESO=C(O)c1cc([N+](=O)[O-])c(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C19H14N4O9S.Na/c24-19(25)11-8-15(22(26)27)18(16(9-11)23(28)29)21-13-6-7-14(17(10-13)33(30,31)32)20-12-4-2-1-3-5-12;/h1-10,20-21H,(H,24,25)(H,30,31,32);/q;+1/p-1
InChIKeyDQKWZGAUMHSKOC-UHFFFAOYSA-M
XLogP0.60
TPSA204.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

sodium 2,4-dianilino-5-nitrobenzenesulfonate
CID 21233384
4-anilino-3-nitrobenzoic acid
CID 3824366
4-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171
sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate
CID 5489760
4-anilino-3,5-dinitrobenzohydrazide
CID 132593734
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
CID 2857963
N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide
CID 86934684
2-anilino-5-diazoniobenzenesulfonate
CID 177466574
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658

Frequently Asked Questions

What is the IUPAC name of sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate?
The IUPAC name of sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate (CID 90475209) is sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate.
What is the SMILES notation for sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate?
The canonical SMILES for sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate is O=C(O)c1cc([N+](=O)[O-])c(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate?
The InChIKey is DQKWZGAUMHSKOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14N4O9S.Na/c24-19(25)11-8-15(22(26)27)18(16(9-11)23(28)29)21-13-6-7-14(17(10-13)33(30,31)32)20-12-4-2-1-3-5-12;/h1-10,20-21H,(H,24,25)(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate?
sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate has a molecular weight of 496.39 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate is sourced from PubChem (CID 90475209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).