[3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate

C14H7F6NO5S — CID 26948514

IUPAC[3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7F6NO5S/c15-13(16,17)8-5-9(14(18,19)20)7-10(6-8)26-27(24,25)12-4-2-1-3-11(12)21(22)23/h1-7H
InChIKeyNQUIMZGIYIRSBE-UHFFFAOYSA-N
MW415.27 g/mol
LogP4.40
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate

[3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate (PubChem CID 26948514) has the molecular formula C14H7F6NO5S and a molecular weight of 415.27 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate
PubChem CID26948514
Molecular FormulaC14H7F6NO5S
Molecular Weight415.27 g/mol
Exact Mass414.99
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7F6NO5S/c15-13(16,17)8-5-9(14(18,19)20)7-10(6-8)26-27(24,25)12-4-2-1-3-11(12)21(22)23/h1-7H
InChIKeyNQUIMZGIYIRSBE-UHFFFAOYSA-N
XLogP4.40
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 54.40
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'}

Analyze [3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate (CID 26948514) is [3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate?
The InChIKey is NQUIMZGIYIRSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6NO5S/c15-13(16,17)8-5-9(14(18,19)20)7-10(6-8)26-27(24,25)12-4-2-1-3-11(12)21(22)23/h1-7H.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate?
[3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate has a molecular weight of 415.27 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 26948514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).