[2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate

C21H10ClF3O4S — CID 4606890

IUPAC[2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate
SMILESO=C(Oc1cc(-c2cccc(C(F)(F)F)c2)c2oc(=O)sc2c1)c1ccccc1Cl
InChIInChI=1S/C21H10ClF3O4S/c22-16-7-2-1-6-14(16)19(26)28-13-9-15(18-17(10-13)30-20(27)29-18)11-4-3-5-12(8-11)21(23,24)25/h1-10H
InChIKeyHVWXKPUXNJORPQ-UHFFFAOYSA-N
MW450.82 g/mol
LogP6.41
Rot. Bonds3

About [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate

[2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate (PubChem CID 4606890) has the molecular formula C21H10ClF3O4S and a molecular weight of 450.82 g/mol. Its IUPAC name is [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate
PubChem CID4606890
Molecular FormulaC21H10ClF3O4S
Molecular Weight450.82 g/mol
Exact Mass449.99
IUPAC Name[2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate
SMILESO=C(Oc1cc(-c2cccc(C(F)(F)F)c2)c2oc(=O)sc2c1)c1ccccc1Cl
InChIInChI=1S/C21H10ClF3O4S/c22-16-7-2-1-6-14(16)19(26)28-13-9-15(18-17(10-13)30-20(27)29-18)11-4-3-5-12(8-11)21(23,24)25/h1-10H
InChIKeyHVWXKPUXNJORPQ-UHFFFAOYSA-N
XLogP6.41
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.82
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate
CID 154390042
N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 59054474
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzoyl chloride
CID 118851557
5-chloro-2-[3-(trifluoromethyl)phenyl]benzamide
CID 118822797
methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate
CID 66811029
4-bromo-1-chloro-2-[3-(trifluoromethyl)phenyl]benzene
CID 173139448
2-chloro-N-[[6-methyl-5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]benzamide
CID 13341094
2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzamide
CID 173180452
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
methyl 5-chloro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635513
1,4-dichloro-2-[3-(trifluoromethyl)phenyl]benzene
CID 118992050

Frequently Asked Questions

What is the IUPAC name of [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate?
The IUPAC name of [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate (CID 4606890) is [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate.
What is the SMILES notation for [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate?
The canonical SMILES for [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate is O=C(Oc1cc(-c2cccc(C(F)(F)F)c2)c2oc(=O)sc2c1)c1ccccc1Cl.
What is the InChIKey of [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate?
The InChIKey is HVWXKPUXNJORPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF3O4S/c22-16-7-2-1-6-14(16)19(26)28-13-9-15(18-17(10-13)30-20(27)29-18)11-4-3-5-12(8-11)21(23,24)25/h1-10H.
What are the key properties of [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate?
[2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate has a molecular weight of 450.82 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] 2-chlorobenzoate is sourced from PubChem (CID 4606890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).