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

C16H14BF3O3S — CID 162674762

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol
SMILESOB1OCc2ccc(C(O)c3ccc(SCC(F)(F)F)cc3)cc21
InChIInChI=1S/C16H14BF3O3S/c18-16(19,20)9-24-13-5-3-10(4-6-13)15(21)11-1-2-12-8-23-17(22)14(12)7-11/h1-7,15,21-22H,8-9H2
InChIKeySXHLNKGSCSRLHV-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.64
Rot. Bonds4

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

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol (PubChem CID 162674762) has the molecular formula C16H14BF3O3S and a molecular weight of 354.16 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol
PubChem CID162674762
Molecular FormulaC16H14BF3O3S
Molecular Weight354.16 g/mol
Exact Mass354.07
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol
SMILESOB1OCc2ccc(C(O)c3ccc(SCC(F)(F)F)cc3)cc21
InChIInChI=1S/C16H14BF3O3S/c18-16(19,20)9-24-13-5-3-10(4-6-13)15(21)11-1-2-12-8-23-17(22)14(12)7-11/h1-7,15,21-22H,8-9H2
InChIKeySXHLNKGSCSRLHV-UHFFFAOYSA-N
XLogP2.64
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol (CID 162674762) is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol is OB1OCc2ccc(C(O)c3ccc(SCC(F)(F)F)cc3)cc21.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol?
The InChIKey is SXHLNKGSCSRLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BF3O3S/c18-16(19,20)9-24-13-5-3-10(4-6-13)15(21)11-1-2-12-8-23-17(22)14(12)7-11/h1-7,15,21-22H,8-9H2.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol?
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol has a molecular weight of 354.16 g/mol, XLogP of 2.64, 4 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-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol is sourced from PubChem (CID 162674762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).