1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole

C14H10BF3O3S — CID 59420316

IUPAC1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole
SMILESO=S(c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C14H10BF3O3S/c16-14(17,18)10-2-5-11(6-3-10)22(20)12-4-1-9-8-21-15(19)13(9)7-12/h1-7,19H,8H2
InChIKeyLDYYHDVVCSWOHR-UHFFFAOYSA-N
MW326.10 g/mol
LogP2.09
Rot. Bonds2

About 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole

1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole (PubChem CID 59420316) has the molecular formula C14H10BF3O3S and a molecular weight of 326.10 g/mol. Its IUPAC name is 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole
PubChem CID59420316
Molecular FormulaC14H10BF3O3S
Molecular Weight326.10 g/mol
Exact Mass326.04
IUPAC Name1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole
SMILESO=S(c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C14H10BF3O3S/c16-14(17,18)10-2-5-11(6-3-10)22(20)12-4-1-9-8-21-15(19)13(9)7-12/h1-7,19H,8H2
InChIKeyLDYYHDVVCSWOHR-UHFFFAOYSA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.10
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(Phenylthio)benzo[c][1,2]oxaborol-1(3h)-ol
CID 54583207
6-(phenylsulfinyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54584180
6-(phenylsulfonyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54580236
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 162667547
4-[4-(Trifluoromethyl)phenylthio]benzenemethanol
CID 11482988
6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole
CID 24966621
6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole
CID 58413846
6-(benzenesulfonylmethyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 58413852
1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole
CID 59420314
1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole
CID 60134956
1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole
CID 60134960
1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole
CID 91426517

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole (CID 59420316) is 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole is O=S(c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole?
The InChIKey is LDYYHDVVCSWOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BF3O3S/c16-14(17,18)10-2-5-11(6-3-10)22(20)12-4-1-9-8-21-15(19)13(9)7-12/h1-7,19H,8H2.
What are the key properties of 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole?
1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole has a molecular weight of 326.10 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 59420316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).