[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid

C13H20BO5P — CID 154499375

IUPAC[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1P(=O)(O)O
InChIInChI=1S/C13H20BO5P/c1-9-6-7-10(8-11(9)20(15,16)17)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3,(H2,15,16,17)
InChIKeyLESSEYDELJCJKJ-UHFFFAOYSA-N
MW298.08 g/mol
LogP1.10
Rot. Bonds2

About [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid

[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid (PubChem CID 154499375) has the molecular formula C13H20BO5P and a molecular weight of 298.08 g/mol. Its IUPAC name is [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid.

Molecular Properties

Compound Name[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid
PubChem CID154499375
Molecular FormulaC13H20BO5P
Molecular Weight298.08 g/mol
Exact Mass298.11
IUPAC Name[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1P(=O)(O)O
InChIInChI=1S/C13H20BO5P/c1-9-6-7-10(8-11(9)20(15,16)17)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3,(H2,15,16,17)
InChIKeyLESSEYDELJCJKJ-UHFFFAOYSA-N
XLogP1.10
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.08
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164946099
N,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486663
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151781441
N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
CID 168654447
2-(4-dimethylphosphoryl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 178024833
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
4,4,5,5-tetramethyl-2-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-1,3,2-dioxaborolane
CID 143974661
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 139592799
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid?
The IUPAC name of [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid (CID 154499375) is [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid.
What is the SMILES notation for [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid?
The canonical SMILES for [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1P(=O)(O)O.
What is the InChIKey of [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid?
The InChIKey is LESSEYDELJCJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BO5P/c1-9-6-7-10(8-11(9)20(15,16)17)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3,(H2,15,16,17).
What are the key properties of [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid?
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid has a molecular weight of 298.08 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid is sourced from PubChem (CID 154499375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).