2-nitro-4-(trifluoromethylsulfanyl)phenol

C7H4F3NO3S — CID 26596669

IUPAC2-nitro-4-(trifluoromethylsulfanyl)phenol
SMILESO=[N+]([O-])c1cc(SC(F)(F)F)ccc1O
InChIInChI=1S/C7H4F3NO3S/c8-7(9,10)15-4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
InChIKeyNOMKRMHMFZTWBR-UHFFFAOYSA-N
MW239.17 g/mol
LogP2.91
Rot. Bonds2

About 2-nitro-4-(trifluoromethylsulfanyl)phenol

2-nitro-4-(trifluoromethylsulfanyl)phenol (PubChem CID 26596669) has the molecular formula C7H4F3NO3S and a molecular weight of 239.17 g/mol. Its IUPAC name is 2-nitro-4-(trifluoromethylsulfanyl)phenol.

Molecular Properties

Compound Name2-nitro-4-(trifluoromethylsulfanyl)phenol
PubChem CID26596669
Molecular FormulaC7H4F3NO3S
Molecular Weight239.17 g/mol
Exact Mass238.99
IUPAC Name2-nitro-4-(trifluoromethylsulfanyl)phenol
SMILESO=[N+]([O-])c1cc(SC(F)(F)F)ccc1O
InChIInChI=1S/C7H4F3NO3S/c8-7(9,10)15-4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
InChIKeyNOMKRMHMFZTWBR-UHFFFAOYSA-N
XLogP2.91
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 52.91
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

Benzenesulfonamide, 4-hydroxy-3-nitro-
CID 90631
4-Fluoro-2-nitrophenol
CID 136236
5-Fluoro-2-nitrophenol
CID 9937
Sodium 4-hydroxy-3-nitrobenzenesulfonate
CID 12598197
4-(4-Hydroxy-3-nitro-phenyl)sulfonyl-2-nitro-phenol
CID 237347
4-(Methylsulphonyl)-2-nitrophenol
CID 73941
4-Hydroxy-3-nitrobenzenesulfonic acid
CID 69228
2-Nitro-5-phenylsulfanylphenol
CID 2799679
4-Hydroxy-3-nitrobenzenesulfonyl fluoride
CID 267934
4-Hydroxy-3-nitrobenzene-1-sulfonyl chloride
CID 3670479
2-Amino-4-((trifluoromethyl)thio)phenol
CID 23023105
2-Nitro-4-phenylsulfonylphenol
CID 15933344

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(trifluoromethylsulfanyl)phenol?
The IUPAC name of 2-nitro-4-(trifluoromethylsulfanyl)phenol (CID 26596669) is 2-nitro-4-(trifluoromethylsulfanyl)phenol.
What is the SMILES notation for 2-nitro-4-(trifluoromethylsulfanyl)phenol?
The canonical SMILES for 2-nitro-4-(trifluoromethylsulfanyl)phenol is O=[N+]([O-])c1cc(SC(F)(F)F)ccc1O.
What is the InChIKey of 2-nitro-4-(trifluoromethylsulfanyl)phenol?
The InChIKey is NOMKRMHMFZTWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO3S/c8-7(9,10)15-4-1-2-6(12)5(3-4)11(13)14/h1-3,12H.
What are the key properties of 2-nitro-4-(trifluoromethylsulfanyl)phenol?
2-nitro-4-(trifluoromethylsulfanyl)phenol has a molecular weight of 239.17 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(trifluoromethylsulfanyl)phenol is sourced from PubChem (CID 26596669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).