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

C15H15BO4S — CID 162669897

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfinylphenyl)methanol
SMILESCS(=O)c1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C15H15BO4S/c1-21(19)13-6-4-10(5-7-13)15(17)11-2-3-12-9-20-16(18)14(12)8-11/h2-8,15,17-18H,9H2,1H3
InChIKeyOBLLMTJVWYOCQJ-UHFFFAOYSA-N
MW302.16 g/mol
LogP0.72
Rot. Bonds3

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

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfinylphenyl)methanol (PubChem CID 162669897) has the molecular formula C15H15BO4S and a molecular weight of 302.16 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfinylphenyl)methanol.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfinylphenyl)methanol
PubChem CID162669897
Molecular FormulaC15H15BO4S
Molecular Weight302.16 g/mol
Exact Mass302.08
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfinylphenyl)methanol
SMILESCS(=O)c1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C15H15BO4S/c1-21(19)13-6-4-10(5-7-13)15(17)11-2-3-12-9-20-16(18)14(12)8-11/h2-8,15,17-18H,9H2,1H3
InChIKeyOBLLMTJVWYOCQJ-UHFFFAOYSA-N
XLogP0.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 50.72
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-methylsulfinylphenyl)methanol?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfinylphenyl)methanol (CID 162669897) is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfinylphenyl)methanol.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfinylphenyl)methanol?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfinylphenyl)methanol is CS(=O)c1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfinylphenyl)methanol?
The InChIKey is OBLLMTJVWYOCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BO4S/c1-21(19)13-6-4-10(5-7-13)15(17)11-2-3-12-9-20-16(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-methylsulfinylphenyl)methanol?
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfinylphenyl)methanol has a molecular weight of 302.16 g/mol, XLogP of 0.72, 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-methylsulfinylphenyl)methanol is sourced from PubChem (CID 162669897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).