(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol

C15H15BO5S — CID 162645221

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol
SMILESCS(=O)(=O)c1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C15H15BO5S/c1-22(19,20)13-6-4-10(5-7-13)15(17)11-2-3-12-9-21-16(18)14(12)8-11/h2-8,15,17-18H,9H2,1H3
InChIKeyPIEFDRLLVVGCKE-UHFFFAOYSA-N
MW318.16 g/mol
LogP0.39
Rot. Bonds3

About (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol (PubChem CID 162645221) has the molecular formula C15H15BO5S and a molecular weight of 318.16 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol
PubChem CID162645221
Molecular FormulaC15H15BO5S
Molecular Weight318.16 g/mol
Exact Mass318.07
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol
SMILESCS(=O)(=O)c1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C15H15BO5S/c1-22(19,20)13-6-4-10(5-7-13)15(17)11-2-3-12-9-21-16(18)14(12)8-11/h2-8,15,17-18H,9H2,1H3
InChIKeyPIEFDRLLVVGCKE-UHFFFAOYSA-N
XLogP0.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylsulfonylphenyl)methanol?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol (CID 162645221) is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol is CS(=O)(=O)c1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol?
The InChIKey is PIEFDRLLVVGCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BO5S/c1-22(19,20)13-6-4-10(5-7-13)15(17)11-2-3-12-9-21-16(18)14(12)8-11/h2-8,15,17-18H,9H2,1H3.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol?
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol has a molecular weight of 318.16 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol is sourced from PubChem (CID 162645221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).