4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol

C18H13NO5S — CID 139719117

IUPAC4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol
SMILESO=[N+]([O-])c1ccc(Oc2ccc(S(=O)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C18H13NO5S/c20-14-3-9-17(10-4-14)25(23)18-11-7-16(8-12-18)24-15-5-1-13(2-6-15)19(21)22/h1-12,20H
InChIKeyOCKJKVNCKFRDHT-UHFFFAOYSA-N
MW355.37 g/mol
LogP4.26
Rot. Bonds5

About 4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol

4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol (PubChem CID 139719117) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is 4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol.

Molecular Properties

Compound Name4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol
PubChem CID139719117
Molecular FormulaC18H13NO5S
Molecular Weight355.37 g/mol
Exact Mass355.05
IUPAC Name4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol
SMILESO=[N+]([O-])c1ccc(Oc2ccc(S(=O)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C18H13NO5S/c20-14-3-9-17(10-4-14)25(23)18-11-7-16(8-12-18)24-15-5-1-13(2-6-15)19(21)22/h1-12,20H
InChIKeyOCKJKVNCKFRDHT-UHFFFAOYSA-N
XLogP4.26
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
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-(4-nitrophenoxy)phenyl]sulfinylphenol 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

(4-hydroxyphenyl)-[4-(4-nitrophenoxy)phenyl]methanone
CID 139719116
4-nitrophenol
CID 88714583
4-nitrophenol;phosphane
CID 157153413
1-nitro-4-[(S)-phenylsulfinyl]benzene
CID 93233774
calcium;hydride;4-nitrophenol
CID 173414286
1-(4-fluorophenyl)sulfinyl-4-nitrobenzene
CID 21200948
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
bis(4-(4-hydroxyphenoxy)phenol);hydrate
CID 67711282
4-nitrophenol;propan-2-one
CID 18924338
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
4-nitrophenol;phenyl hypochlorite
CID 174923646
3,5-dibromo-4-(4-nitrophenoxy)phenol
CID 18448751

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol?
The IUPAC name of 4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol (CID 139719117) is 4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol.
What is the SMILES notation for 4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol?
The canonical SMILES for 4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol is O=[N+]([O-])c1ccc(Oc2ccc(S(=O)c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol?
The InChIKey is OCKJKVNCKFRDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5S/c20-14-3-9-17(10-4-14)25(23)18-11-7-16(8-12-18)24-15-5-1-13(2-6-15)19(21)22/h1-12,20H.
What are the key properties of 4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol?
4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol has a molecular weight of 355.37 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol is sourced from PubChem (CID 139719117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).