[3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate

C13H8F3NO5S — CID 26947856

IUPAC[3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H8F3NO5S/c14-13(15,16)9-4-3-5-10(8-9)22-23(20,21)12-7-2-1-6-11(12)17(18)19/h1-8H
InChIKeyWKSTXMUFEMOPMT-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.38
Rot. Bonds4

About [3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate

[3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate (PubChem CID 26947856) has the molecular formula C13H8F3NO5S and a molecular weight of 347.27 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate
PubChem CID26947856
Molecular FormulaC13H8F3NO5S
Molecular Weight347.27 g/mol
Exact Mass347.01
IUPAC Name[3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H8F3NO5S/c14-13(15,16)9-4-3-5-10(8-9)22-23(20,21)12-7-2-1-6-11(12)17(18)19/h1-8H
InChIKeyWKSTXMUFEMOPMT-UHFFFAOYSA-N
XLogP3.38
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate (CID 26947856) is [3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate?
The InChIKey is WKSTXMUFEMOPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO5S/c14-13(15,16)9-4-3-5-10(8-9)22-23(20,21)12-7-2-1-6-11(12)17(18)19/h1-8H.
What are the key properties of [3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate?
[3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate has a molecular weight of 347.27 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 26947856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).