7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one

C14H6ClF3O3S — CID 756057

IUPAC7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3cc(C(F)(F)F)ccc3Cl)cc(O)cc2s1
InChIInChI=1S/C14H6ClF3O3S/c15-10-2-1-6(14(16,17)18)3-8(10)9-4-7(19)5-11-12(9)21-13(20)22-11/h1-5,19H
InChIKeyAAVFBARFNBCGIP-UHFFFAOYSA-N
MW346.71 g/mol
LogP4.90
Rot. Bonds1

About 7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one

7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one (PubChem CID 756057) has the molecular formula C14H6ClF3O3S and a molecular weight of 346.71 g/mol. Its IUPAC name is 7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one
PubChem CID756057
Molecular FormulaC14H6ClF3O3S
Molecular Weight346.71 g/mol
Exact Mass345.97
IUPAC Name7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3cc(C(F)(F)F)ccc3Cl)cc(O)cc2s1
InChIInChI=1S/C14H6ClF3O3S/c15-10-2-1-6(14(16,17)18)3-8(10)9-4-7(19)5-11-12(9)21-13(20)22-11/h1-5,19H
InChIKeyAAVFBARFNBCGIP-UHFFFAOYSA-N
XLogP4.90
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.71
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one?
The IUPAC name of 7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one (CID 756057) is 7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one is O=c1oc2c(-c3cc(C(F)(F)F)ccc3Cl)cc(O)cc2s1.
What is the InChIKey of 7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one?
The InChIKey is AAVFBARFNBCGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF3O3S/c15-10-2-1-6(14(16,17)18)3-8(10)9-4-7(19)5-11-12(9)21-13(20)22-11/h1-5,19H.
What are the key properties of 7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one?
7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one has a molecular weight of 346.71 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 756057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).