4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid

C18H14N4O10S2 — CID 155521535

IUPAC4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(S(=O)(=O)O)cc2)cc1Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H14N4O10S2/c23-21(24)17-10-18(22(25)26)16(20-12-3-7-14(8-4-12)34(30,31)32)9-15(17)19-11-1-5-13(6-2-11)33(27,28)29/h1-10,19-20H,(H,27,28,29)(H,30,31,32)
InChIKeyKRDSYOKBOFSLPO-UHFFFAOYSA-N
MW510.46 g/mol
LogP3.48
Rot. Bonds8

About 4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid

4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid (PubChem CID 155521535) has the molecular formula C18H14N4O10S2 and a molecular weight of 510.46 g/mol. Its IUPAC name is 4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid
PubChem CID155521535
Molecular FormulaC18H14N4O10S2
Molecular Weight510.46 g/mol
Exact Mass510.02
IUPAC Name4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(S(=O)(=O)O)cc2)cc1Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H14N4O10S2/c23-21(24)17-10-18(22(25)26)16(20-12-3-7-14(8-4-12)34(30,31)32)9-15(17)19-11-1-5-13(6-2-11)33(27,28)29/h1-10,19-20H,(H,27,28,29)(H,30,31,32)
InChIKeyKRDSYOKBOFSLPO-UHFFFAOYSA-N
XLogP3.48
TPSA219.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 53.48
H-Bond Donors ≤ 54
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

Disperse Yellow 42
CID 21201
C.I. Acid Orange 3
CID 5284435
4-(p-Aminoanilino)-3-nitrobenzenesulphonic acid
CID 5464135
5-((2,4-Dinitrophenyl)amino)-2-(phenylamino)benzenesulfonic acid
CID 3344848
5-((4-(Aminosulphonyl)-2-nitrophenyl)amino)-2-((4-((4-(aminosulphonyl)-2-nitrophenyl)amino)phenyl)amino)benzenesulphonic acid
CID 5360390
Potassium 4-(2,2-diphenylhydrazinyl)-3,5-dinitrobenzenesulfonate
CID 16410044
1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine
CID 155516074
Benzenesulfonic acid, 5-[[2-nitro-4-[(phenylamino)sulfonyl]phenyl]amino]-2-(phenylamino)-, sodium salt (1:1)
CID 5490100
N1,N3-Bis(2,4-dinitrophenyl)benzene-1,3-diamine
CID 3101698
4,6-dinitro-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-diamine
CID 3398092
N,N'-Bis(2,4-dinitrophenyl)benzene-1,4-diamine
CID 5239640
4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine
CID 155545984

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid?
The IUPAC name of 4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid (CID 155521535) is 4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid.
What is the SMILES notation for 4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid?
The canonical SMILES for 4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(S(=O)(=O)O)cc2)cc1Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid?
The InChIKey is KRDSYOKBOFSLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O10S2/c23-21(24)17-10-18(22(25)26)16(20-12-3-7-14(8-4-12)34(30,31)32)9-15(17)19-11-1-5-13(6-2-11)33(27,28)29/h1-10,19-20H,(H,27,28,29)(H,30,31,32).
What are the key properties of 4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid?
4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid has a molecular weight of 510.46 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid is sourced from PubChem (CID 155521535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).