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

C17H19BO4S — CID 162658816

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol
SMILESCOCCSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C17H19BO4S/c1-21-8-9-23-15-6-4-12(5-7-15)17(19)13-2-3-14-11-22-18(20)16(14)10-13/h2-7,10,17,19-20H,8-9,11H2,1H3
InChIKeyAITPZUVJGKFQLL-UHFFFAOYSA-N
MW330.21 g/mol
LogP1.72
Rot. Bonds6

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

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol (PubChem CID 162658816) has the molecular formula C17H19BO4S and a molecular weight of 330.21 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol
PubChem CID162658816
Molecular FormulaC17H19BO4S
Molecular Weight330.21 g/mol
Exact Mass330.11
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol
SMILESCOCCSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C17H19BO4S/c1-21-8-9-23-15-6-4-12(5-7-15)17(19)13-2-3-14-11-22-18(20)16(14)10-13/h2-7,10,17,19-20H,8-9,11H2,1H3
InChIKeyAITPZUVJGKFQLL-UHFFFAOYSA-N
XLogP1.72
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyethylsulfanyl)phenyl]methanol?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol (CID 162658816) is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol is COCCSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol?
The InChIKey is AITPZUVJGKFQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BO4S/c1-21-8-9-23-15-6-4-12(5-7-15)17(19)13-2-3-14-11-22-18(20)16(14)10-13/h2-7,10,17,19-20H,8-9,11H2,1H3.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol?
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol has a molecular weight of 330.21 g/mol, XLogP of 1.72, 6 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-(2-methoxyethylsulfanyl)phenyl]methanol is sourced from PubChem (CID 162658816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).