2-(4-nitrophenyl)sulfanylbenzene-1,4-diol

C12H9NO4S — CID 125483637

IUPAC2-(4-nitrophenyl)sulfanylbenzene-1,4-diol
SMILESO=[N+]([O-])c1ccc(Sc2cc(O)ccc2O)cc1
InChIInChI=1S/C12H9NO4S/c14-9-3-6-11(15)12(7-9)18-10-4-1-8(2-5-10)13(16)17/h1-7,14-15H
InChIKeyGTVOKTAGNUKTIZ-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.16
Rot. Bonds3

About 2-(4-nitrophenyl)sulfanylbenzene-1,4-diol

2-(4-nitrophenyl)sulfanylbenzene-1,4-diol (PubChem CID 125483637) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanylbenzene-1,4-diol.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanylbenzene-1,4-diol
PubChem CID125483637
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Name2-(4-nitrophenyl)sulfanylbenzene-1,4-diol
SMILESO=[N+]([O-])c1ccc(Sc2cc(O)ccc2O)cc1
InChIInChI=1S/C12H9NO4S/c14-9-3-6-11(15)12(7-9)18-10-4-1-8(2-5-10)13(16)17/h1-7,14-15H
InChIKeyGTVOKTAGNUKTIZ-UHFFFAOYSA-N
XLogP3.16
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-nitrophenyl)sulfanylbenzene-1,4-diol 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

1,4-Benzenediol, 2-[(4-aminophenyl)sulfonyl]-
CID 257479
2-Nitro-5-(phenylsulfonyl)phenol
CID 2799682
4-(2-Nitrophenyl)sulfanylphenol
CID 21430272
2-Nitro-5-phenylsulfanylphenol
CID 2799679
2,5-Dimethyl-3-(4-nitrophenyl)sulfanylbenzene-1,4-diol
CID 137639649
2-Methyl-6-(4-nitrophenyl)sulfanylbenzene-1,4-diol
CID 137650149
2-Chloro-3-(4-nitrophenyl)sulfanylbenzene-1,4-diol
CID 137654651
Phenol, 4-[(4-nitrophenyl)sulfonyl]-
CID 3636916
4-[(4-Nitrophenyl)sulfanyl]phenol
CID 12338019
1,4-Dimethoxy-2-(4-nitrophenyl)sulfanylbenzene
CID 2804222
2-(2-Nitrophenyl)sulfanyl-phenol
CID 10857787
4-(4-Nitro-phenylsulfanyl)-benzene-1,2-diol
CID 91879496

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanylbenzene-1,4-diol?
The IUPAC name of 2-(4-nitrophenyl)sulfanylbenzene-1,4-diol (CID 125483637) is 2-(4-nitrophenyl)sulfanylbenzene-1,4-diol.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanylbenzene-1,4-diol?
The canonical SMILES for 2-(4-nitrophenyl)sulfanylbenzene-1,4-diol is O=[N+]([O-])c1ccc(Sc2cc(O)ccc2O)cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanylbenzene-1,4-diol?
The InChIKey is GTVOKTAGNUKTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S/c14-9-3-6-11(15)12(7-9)18-10-4-1-8(2-5-10)13(16)17/h1-7,14-15H.
What are the key properties of 2-(4-nitrophenyl)sulfanylbenzene-1,4-diol?
2-(4-nitrophenyl)sulfanylbenzene-1,4-diol has a molecular weight of 263.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanylbenzene-1,4-diol is sourced from PubChem (CID 125483637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).