4-(2-nitrophenyl)sulfanylphenol

C12H9NO3S — CID 21430272

IUPAC4-(2-nitrophenyl)sulfanylphenol
SMILESO=[N+]([O-])c1ccccc1Sc1ccc(O)cc1
InChIInChI=1S/C12H9NO3S/c14-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(15)16/h1-8,14H
InChIKeyHNHSWDPMFNORON-UHFFFAOYSA-N
MW247.28 g/mol
LogP3.45
Rot. Bonds3

About 4-(2-nitrophenyl)sulfanylphenol

4-(2-nitrophenyl)sulfanylphenol (PubChem CID 21430272) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-(2-nitrophenyl)sulfanylphenol.

Molecular Properties

Compound Name4-(2-nitrophenyl)sulfanylphenol
PubChem CID21430272
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name4-(2-nitrophenyl)sulfanylphenol
SMILESO=[N+]([O-])c1ccccc1Sc1ccc(O)cc1
InChIInChI=1S/C12H9NO3S/c14-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(15)16/h1-8,14H
InChIKeyHNHSWDPMFNORON-UHFFFAOYSA-N
XLogP3.45
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Hydroxy-3-nitro-phenyl)sulfonyl-2-nitro-phenol
CID 237347
2-Nitrophenyl 4-methoxyphenyl sulfide
CID 361291
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-Nitro-4-phenylsulfonylphenol
CID 15933344
Phenol, 4-[(4-aminophenyl)thio]-
CID 22026416
p-((Aminophenyl)sulfonyl)phenol
CID 3029840
4-(2-Nitro-4-trifluoromethylphenylthio)phenol
CID 13094107
1-Nitro-2-[4-(trifluoromethoxy)phenyl]sulfanylbenzene
CID 58007729
(4-Hydroxy-2-nitrophenyl) thiohypofluorite
CID 145486650

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)sulfanylphenol?
The IUPAC name of 4-(2-nitrophenyl)sulfanylphenol (CID 21430272) is 4-(2-nitrophenyl)sulfanylphenol.
What is the SMILES notation for 4-(2-nitrophenyl)sulfanylphenol?
The canonical SMILES for 4-(2-nitrophenyl)sulfanylphenol is O=[N+]([O-])c1ccccc1Sc1ccc(O)cc1.
What is the InChIKey of 4-(2-nitrophenyl)sulfanylphenol?
The InChIKey is HNHSWDPMFNORON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c14-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(15)16/h1-8,14H.
What are the key properties of 4-(2-nitrophenyl)sulfanylphenol?
4-(2-nitrophenyl)sulfanylphenol has a molecular weight of 247.28 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)sulfanylphenol is sourced from PubChem (CID 21430272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).