2-nitro-5-phenylsulfanylphenol

C12H9NO3S — CID 2799679

IUPAC2-nitro-5-phenylsulfanylphenol
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2)cc1O
InChIInChI=1S/C12H9NO3S/c14-12-8-10(6-7-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8,14H
InChIKeyFRTOEASNXKEWDT-UHFFFAOYSA-N
MW247.28 g/mol
LogP3.45
Rot. Bonds3

About 2-nitro-5-phenylsulfanylphenol

2-nitro-5-phenylsulfanylphenol (PubChem CID 2799679) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-nitro-5-phenylsulfanylphenol.

Molecular Properties

Compound Name2-nitro-5-phenylsulfanylphenol
PubChem CID2799679
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name2-nitro-5-phenylsulfanylphenol
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2)cc1O
InChIInChI=1S/C12H9NO3S/c14-12-8-10(6-7-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8,14H
InChIKeyFRTOEASNXKEWDT-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-Nitro-4-((trifluoromethyl)thio)phenol
CID 26596669
2-Nitro-5-(phenylsulfonyl)phenol
CID 2799682
4-(2-Nitrophenyl)sulfanylphenol
CID 21430272
2-Amino-5-(4-aminophenyl)sulfonylphenol
CID 23106841
2-(4-Nitrophenyl)sulfanylbenzene-1,4-diol
CID 125483637
Mercury, bis(4-hydroxy-3-nitrophenyl)-
CID 47951
Phenol, 4-[(4-nitrophenyl)sulfonyl]-
CID 3636916
4-[(4-Nitrophenyl)sulfanyl]phenol
CID 12338019
2-Nitro-4-phenylsulfonylphenol
CID 15933344
3-Hydroxy-4-nitrobenzene-1-sulfonyl chloride
CID 55280196
4-(Methylsulfanyl)-2-nitrophenol
CID 18795857

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-phenylsulfanylphenol?
The IUPAC name of 2-nitro-5-phenylsulfanylphenol (CID 2799679) is 2-nitro-5-phenylsulfanylphenol.
What is the SMILES notation for 2-nitro-5-phenylsulfanylphenol?
The canonical SMILES for 2-nitro-5-phenylsulfanylphenol is O=[N+]([O-])c1ccc(Sc2ccccc2)cc1O.
What is the InChIKey of 2-nitro-5-phenylsulfanylphenol?
The InChIKey is FRTOEASNXKEWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c14-12-8-10(6-7-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8,14H.
What are the key properties of 2-nitro-5-phenylsulfanylphenol?
2-nitro-5-phenylsulfanylphenol 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 2-nitro-5-phenylsulfanylphenol is sourced from PubChem (CID 2799679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).