2-nitro-4-(trifluoromethylsulfonyl)phenol

C7H4F3NO5S — CID 5035187

IUPAC2-nitro-4-(trifluoromethylsulfonyl)phenol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1O
InChIInChI=1S/C7H4F3NO5S/c8-7(9,10)17(15,16)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
InChIKeyYIKCQUUQMXHEEU-UHFFFAOYSA-N
MW271.17 g/mol
LogP1.59
Rot. Bonds2

About 2-nitro-4-(trifluoromethylsulfonyl)phenol

2-nitro-4-(trifluoromethylsulfonyl)phenol (PubChem CID 5035187) has the molecular formula C7H4F3NO5S and a molecular weight of 271.17 g/mol. Its IUPAC name is 2-nitro-4-(trifluoromethylsulfonyl)phenol.

Molecular Properties

Compound Name2-nitro-4-(trifluoromethylsulfonyl)phenol
PubChem CID5035187
Molecular FormulaC7H4F3NO5S
Molecular Weight271.17 g/mol
Exact Mass270.98
IUPAC Name2-nitro-4-(trifluoromethylsulfonyl)phenol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1O
InChIInChI=1S/C7H4F3NO5S/c8-7(9,10)17(15,16)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
InChIKeyYIKCQUUQMXHEEU-UHFFFAOYSA-N
XLogP1.59
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.17
LogP ≤ 51.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(trifluoromethylsulfonyl)phenol?
The IUPAC name of 2-nitro-4-(trifluoromethylsulfonyl)phenol (CID 5035187) is 2-nitro-4-(trifluoromethylsulfonyl)phenol.
What is the SMILES notation for 2-nitro-4-(trifluoromethylsulfonyl)phenol?
The canonical SMILES for 2-nitro-4-(trifluoromethylsulfonyl)phenol is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1O.
What is the InChIKey of 2-nitro-4-(trifluoromethylsulfonyl)phenol?
The InChIKey is YIKCQUUQMXHEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO5S/c8-7(9,10)17(15,16)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H.
What are the key properties of 2-nitro-4-(trifluoromethylsulfonyl)phenol?
2-nitro-4-(trifluoromethylsulfonyl)phenol has a molecular weight of 271.17 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(trifluoromethylsulfonyl)phenol is sourced from PubChem (CID 5035187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).