(4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid

C11H10BClO4S — CID 174850224

IUPAC(4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid
SMILESO=C(O)c1cccs1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C6H6BClO2.C5H4O2S/c8-6-3-1-5(2-4-6)7(9)10;6-5(7)4-2-1-3-8-4/h1-4,9-10H;1-3H,(H,6,7)
InChIKeyVVKSAPXZNJLZOP-UHFFFAOYSA-N
MW284.53 g/mol
LogP1.47
Rot. Bonds2

About (4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid

(4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid (PubChem CID 174850224) has the molecular formula C11H10BClO4S and a molecular weight of 284.53 g/mol. Its IUPAC name is (4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid.

Molecular Properties

Compound Name(4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid
PubChem CID174850224
Molecular FormulaC11H10BClO4S
Molecular Weight284.53 g/mol
Exact Mass284.01
IUPAC Name(4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid
SMILESO=C(O)c1cccs1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C6H6BClO2.C5H4O2S/c8-6-3-1-5(2-4-6)7(9)10;6-5(7)4-2-1-3-8-4/h1-4,9-10H;1-3H,(H,6,7)
InChIKeyVVKSAPXZNJLZOP-UHFFFAOYSA-N
XLogP1.47
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.53
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one
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(2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid?
The IUPAC name of (4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid (CID 174850224) is (4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid.
What is the SMILES notation for (4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid?
The canonical SMILES for (4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid is O=C(O)c1cccs1.OB(O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid?
The InChIKey is VVKSAPXZNJLZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BClO2.C5H4O2S/c8-6-3-1-5(2-4-6)7(9)10;6-5(7)4-2-1-3-8-4/h1-4,9-10H;1-3H,(H,6,7).
What are the key properties of (4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid?
(4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid has a molecular weight of 284.53 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid is sourced from PubChem (CID 174850224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).