5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid

C11H15BO4S — CID 53217118

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid
SMILESCC1(C)OB(c2ccc(C(=O)O)s2)OC1(C)C
InChIInChI=1S/C11H15BO4S/c1-10(2)11(3,4)16-12(15-10)8-6-5-7(17-8)9(13)14/h5-6H,1-4H3,(H,13,14)
InChIKeyYLZRZHOUXZZBTF-UHFFFAOYSA-N
MW254.12 g/mol
LogP1.75
Rot. Bonds2

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid (PubChem CID 53217118) has the molecular formula C11H15BO4S and a molecular weight of 254.12 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid
PubChem CID53217118
Molecular FormulaC11H15BO4S
Molecular Weight254.12 g/mol
Exact Mass254.08
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid
SMILESCC1(C)OB(c2ccc(C(=O)O)s2)OC1(C)C
InChIInChI=1S/C11H15BO4S/c1-10(2)11(3,4)16-12(15-10)8-6-5-7(17-8)9(13)14/h5-6H,1-4H3,(H,13,14)
InChIKeyYLZRZHOUXZZBTF-UHFFFAOYSA-N
XLogP1.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 51.75
H-Bond Donors ≤ 51
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 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid (CID 53217118) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid is CC1(C)OB(c2ccc(C(=O)O)s2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid?
The InChIKey is YLZRZHOUXZZBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO4S/c1-10(2)11(3,4)16-12(15-10)8-6-5-7(17-8)9(13)14/h5-6H,1-4H3,(H,13,14).
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid has a molecular weight of 254.12 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 53217118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).