(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol

C15H12BF3O3S — CID 162667547

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESOB1OCc2ccc(C(O)c3ccc(SC(F)(F)F)cc3)cc21
InChIInChI=1S/C15H12BF3O3S/c17-15(18,19)23-12-5-3-9(4-6-12)14(20)10-1-2-11-8-22-16(21)13(11)7-10/h1-7,14,20-21H,8H2
InChIKeyVQZCUCVDWTVXCZ-UHFFFAOYSA-N
MW340.13 g/mol
LogP2.60
Rot. Bonds3

About (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol (PubChem CID 162667547) has the molecular formula C15H12BF3O3S and a molecular weight of 340.13 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
PubChem CID162667547
Molecular FormulaC15H12BF3O3S
Molecular Weight340.13 g/mol
Exact Mass340.06
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESOB1OCc2ccc(C(O)c3ccc(SC(F)(F)F)cc3)cc21
InChIInChI=1S/C15H12BF3O3S/c17-15(18,19)23-12-5-3-9(4-6-12)14(20)10-1-2-11-8-22-16(21)13(11)7-10/h1-7,14,20-21H,8H2
InChIKeyVQZCUCVDWTVXCZ-UHFFFAOYSA-N
XLogP2.60
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol
CID 162643266
1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one
CID 162649693
6-(Phenylthio)benzo[c][1,2]oxaborol-1(3h)-ol
CID 54583207
[4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
CID 162645612
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol
CID 162653311
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol
CID 162658816
2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile
CID 162659706
(4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
CID 162660560
2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid
CID 162663142
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol
CID 162672766
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 162674554
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol
CID 162674762

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol (CID 162667547) is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol is OB1OCc2ccc(C(O)c3ccc(SC(F)(F)F)cc3)cc21.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The InChIKey is VQZCUCVDWTVXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BF3O3S/c17-15(18,19)23-12-5-3-9(4-6-12)14(20)10-1-2-11-8-22-16(21)13(11)7-10/h1-7,14,20-21H,8H2.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol has a molecular weight of 340.13 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol is sourced from PubChem (CID 162667547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).