2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid

C15H9F3O6S — CID 87128706

IUPAC2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid
SMILESO=C(OC(=O)c1ccc(C(F)(F)F)cc1S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C15H9F3O6S/c16-15(17,18)10-6-7-11(12(8-10)25(21,22)23)14(20)24-13(19)9-4-2-1-3-5-9/h1-8H,(H,21,22,23)
InChIKeyJXIUFLNZBULOGC-UHFFFAOYSA-N
MW374.29 g/mol
LogP2.95
Rot. Bonds3

About 2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid

2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid (PubChem CID 87128706) has the molecular formula C15H9F3O6S and a molecular weight of 374.29 g/mol. Its IUPAC name is 2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid
PubChem CID87128706
Molecular FormulaC15H9F3O6S
Molecular Weight374.29 g/mol
Exact Mass374.01
IUPAC Name2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid
SMILESO=C(OC(=O)c1ccc(C(F)(F)F)cc1S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C15H9F3O6S/c16-15(17,18)10-6-7-11(12(8-10)25(21,22)23)14(20)24-13(19)9-4-2-1-3-5-9/h1-8H,(H,21,22,23)
InChIKeyJXIUFLNZBULOGC-UHFFFAOYSA-N
XLogP2.95
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid
CID 87128427
5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
CID 154176687
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
benzoyl 2-benzoyloxy-5-tert-butylbenzoate
CID 169004309
2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride
CID 174972192
benzoyl 3-tert-butylbenzoate
CID 174291385
benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate
CID 141476658
[2-methoxy-4-(trifluoromethyl)phenyl]-phenylmethanone
CID 82631409
4-[2-(4-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57485280
trifluoromethylsulfonyl benzoate
CID 11064956
2-acetyloxycarbonylbenzenesulfonic acid
CID 174574667

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid (CID 87128706) is 2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid is O=C(OC(=O)c1ccc(C(F)(F)F)cc1S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is JXIUFLNZBULOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O6S/c16-15(17,18)10-6-7-11(12(8-10)25(21,22)23)14(20)24-13(19)9-4-2-1-3-5-9/h1-8H,(H,21,22,23).
What are the key properties of 2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid?
2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 374.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 87128706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).