4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol

C12H9NO4S — CID 67040361

IUPAC4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
SMILESO=[N+]([O-])c1cc(O)ccc1Sc1ccc(O)cc1
InChIInChI=1S/C12H9NO4S/c14-8-1-4-10(5-2-8)18-12-6-3-9(15)7-11(12)13(16)17/h1-7,14-15H
InChIKeyUZGFGXXGERUNKF-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.16
Rot. Bonds3

About 4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol

4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol (PubChem CID 67040361) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
PubChem CID67040361
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Name4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
SMILESO=[N+]([O-])c1cc(O)ccc1Sc1ccc(O)cc1
InChIInChI=1S/C12H9NO4S/c14-8-1-4-10(5-2-8)18-12-6-3-9(15)7-11(12)13(16)17/h1-7,14-15H
InChIKeyUZGFGXXGERUNKF-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol?
The IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol (CID 67040361) is 4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol.
What is the SMILES notation for 4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol?
The canonical SMILES for 4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol is O=[N+]([O-])c1cc(O)ccc1Sc1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol?
The InChIKey is UZGFGXXGERUNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S/c14-8-1-4-10(5-2-8)18-12-6-3-9(15)7-11(12)13(16)17/h1-7,14-15H.
What are the key properties of 4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol?
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol 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-hydroxyphenyl)sulfanyl-3-nitrophenol is sourced from PubChem (CID 67040361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).