4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C13H9F3N2O5S — CID 29457152

IUPAC4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C13H9F3N2O5S/c14-13(15,16)8-2-1-3-9(6-8)17-24(22,23)10-4-5-12(19)11(7-10)18(20)21/h1-7,17,19H
InChIKeyOQPVTBGRCYMHEU-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.12
Rot. Bonds4

About 4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 29457152) has the molecular formula C13H9F3N2O5S and a molecular weight of 362.29 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID29457152
Molecular FormulaC13H9F3N2O5S
Molecular Weight362.29 g/mol
Exact Mass362.02
IUPAC Name4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C13H9F3N2O5S/c14-13(15,16)8-2-1-3-9(6-8)17-24(22,23)10-4-5-12(19)11(7-10)18(20)21/h1-7,17,19H
InChIKeyOQPVTBGRCYMHEU-UHFFFAOYSA-N
XLogP3.12
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
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 4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 29457152) is 4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1O.
What is the InChIKey of 4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is OQPVTBGRCYMHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O5S/c14-13(15,16)8-2-1-3-9(6-8)17-24(22,23)10-4-5-12(19)11(7-10)18(20)21/h1-7,17,19H.
What are the key properties of 4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 362.29 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 29457152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).