4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol

C12H6N4O12S — CID 3089804

IUPAC4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H6N4O12S/c17-11-7(13(19)20)1-5(2-8(11)14(21)22)29(27,28)6-3-9(15(23)24)12(18)10(4-6)16(25)26/h1-4,17-18H
InChIKeyNYUQRXIIWRWVSM-UHFFFAOYSA-N
MW430.26 g/mol
LogP1.56
Rot. Bonds6

About 4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol

4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol (PubChem CID 3089804) has the molecular formula C12H6N4O12S and a molecular weight of 430.26 g/mol. Its IUPAC name is 4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol.

Molecular Properties

Compound Name4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol
PubChem CID3089804
Molecular FormulaC12H6N4O12S
Molecular Weight430.26 g/mol
Exact Mass429.97
IUPAC Name4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H6N4O12S/c17-11-7(13(19)20)1-5(2-8(11)14(21)22)29(27,28)6-3-9(15(23)24)12(18)10(4-6)16(25)26/h1-4,17-18H
InChIKeyNYUQRXIIWRWVSM-UHFFFAOYSA-N
XLogP1.56
TPSA247.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenesulfonamide, 4-hydroxy-3-nitro-
CID 90631
Oryzalin metabolite OR-20
CID 139597735
2-Amino-6-nitro-1-phenol-4-sulfonic acid
CID 3844407
3-Amino-4-hydroxy-5-nitrobenzenesulfonamide
CID 15476112
Sodium 4-hydroxy-3-nitrobenzenesulfonate
CID 12598197
3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide
CID 127052516
Silver (3-amino-4-hydroxy-5-nitrophenyl)sulfonyl-nitroazanide
CID 155552773
4-(4-Hydroxy-3-nitro-phenyl)sulfonyl-2-nitro-phenol
CID 237347
4-(Methylsulphonyl)-2-nitrophenol
CID 73941
2-Nitro-5-(phenylsulfonyl)phenol
CID 2799682
4-Hydroxy-3-nitrobenzenesulfonic acid
CID 69228
Sodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate
CID 15944832

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol?
The IUPAC name of 4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol (CID 3089804) is 4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol.
What is the SMILES notation for 4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol?
The canonical SMILES for 4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol is O=[N+]([O-])c1cc(S(=O)(=O)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol?
The InChIKey is NYUQRXIIWRWVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O12S/c17-11-7(13(19)20)1-5(2-8(11)14(21)22)29(27,28)6-3-9(15(23)24)12(18)10(4-6)16(25)26/h1-4,17-18H.
What are the key properties of 4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol?
4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol has a molecular weight of 430.26 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3,5-dinitrophenyl)sulfonyl-2,6-dinitrophenol is sourced from PubChem (CID 3089804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).