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

C12H9NO4S — CID 91879496

IUPAC4-(4-nitrophenyl)sulfanylbenzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(Sc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C12H9NO4S/c14-11-6-5-10(7-12(11)15)18-9-3-1-8(2-4-9)13(16)17/h1-7,14-15H
InChIKeyBMNWTVQNMWWBDE-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.16
Rot. Bonds3

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

4-(4-nitrophenyl)sulfanylbenzene-1,2-diol (PubChem CID 91879496) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-(4-nitrophenyl)sulfanylbenzene-1,2-diol.

Molecular Properties

Compound Name4-(4-nitrophenyl)sulfanylbenzene-1,2-diol
PubChem CID91879496
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Name4-(4-nitrophenyl)sulfanylbenzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(Sc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C12H9NO4S/c14-11-6-5-10(7-12(11)15)18-9-3-1-8(2-4-9)13(16)17/h1-7,14-15H
InChIKeyBMNWTVQNMWWBDE-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

2-Nitro-5-(phenylsulfonyl)phenol
CID 2799682
4-(2-Nitrophenyl)sulfanylphenol
CID 21430272
2-(4-Nitrophenyl)sulfanylbenzene-1,4-diol
CID 125483637
2-Nitro-5-phenylsulfanylphenol
CID 2799679
Phenol, 4-[(4-nitrophenyl)sulfonyl]-
CID 3636916
4-[(4-Nitrophenyl)sulfanyl]phenol
CID 12338019
2-(2-Nitrophenyl)sulfanyl-phenol
CID 10857787
2-[(4-Nitrophenyl)sulfonyl]phenol
CID 129888395
4-Nitro-3-phenylsulfanylbenzene-1,2-diol
CID 162411890
4-(4-Fluoro-2-nitrophenyl)sulfanylphenol
CID 54910892
4-(3-Fluoro-5-nitrophenyl)sulfanylphenol
CID 54911061
4-(3-Fluoro-2-nitrophenyl)sulfanylphenol
CID 54911145

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)sulfanylbenzene-1,2-diol?
The IUPAC name of 4-(4-nitrophenyl)sulfanylbenzene-1,2-diol (CID 91879496) is 4-(4-nitrophenyl)sulfanylbenzene-1,2-diol.
What is the SMILES notation for 4-(4-nitrophenyl)sulfanylbenzene-1,2-diol?
The canonical SMILES for 4-(4-nitrophenyl)sulfanylbenzene-1,2-diol is O=[N+]([O-])c1ccc(Sc2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)sulfanylbenzene-1,2-diol?
The InChIKey is BMNWTVQNMWWBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S/c14-11-6-5-10(7-12(11)15)18-9-3-1-8(2-4-9)13(16)17/h1-7,14-15H.
What are the key properties of 4-(4-nitrophenyl)sulfanylbenzene-1,2-diol?
4-(4-nitrophenyl)sulfanylbenzene-1,2-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 4-(4-nitrophenyl)sulfanylbenzene-1,2-diol is sourced from PubChem (CID 91879496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).