benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate

C14H9F3O5S — CID 141476658

IUPACbenzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate
SMILESO=C(OS(=O)(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C14H9F3O5S/c15-14(16,17)9-6-7-11(12(18)8-9)13(19)22-23(20,21)10-4-2-1-3-5-10/h1-8,18H
InChIKeyZOZCWJUDFDIFDZ-UHFFFAOYSA-N
MW346.28 g/mol
LogP2.96
Rot. Bonds3

About benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate

benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate (PubChem CID 141476658) has the molecular formula C14H9F3O5S and a molecular weight of 346.28 g/mol. Its IUPAC name is benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebenzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate
PubChem CID141476658
Molecular FormulaC14H9F3O5S
Molecular Weight346.28 g/mol
Exact Mass346.01
IUPAC Namebenzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate
SMILESO=C(OS(=O)(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C14H9F3O5S/c15-14(16,17)9-6-7-11(12(18)8-9)13(19)22-23(20,21)10-4-2-1-3-5-10/h1-8,18H
InChIKeyZOZCWJUDFDIFDZ-UHFFFAOYSA-N
XLogP2.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate?
The IUPAC name of benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate (CID 141476658) is benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate.
What is the SMILES notation for benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate?
The canonical SMILES for benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate is O=C(OS(=O)(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate?
The InChIKey is ZOZCWJUDFDIFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O5S/c15-14(16,17)9-6-7-11(12(18)8-9)13(19)22-23(20,21)10-4-2-1-3-5-10/h1-8,18H.
What are the key properties of benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate?
benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate has a molecular weight of 346.28 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 141476658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).