5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde

C12H8BClO3S — CID 140829388

IUPAC5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde
SMILESO=Cc1csc(-c2cc3c(cc2Cl)COB3O)c1
InChIInChI=1S/C12H8BClO3S/c14-11-2-8-5-17-13(16)10(8)3-9(11)12-1-7(4-15)6-18-12/h1-4,6,16H,5H2
InChIKeyYIAONCVOJLHISP-UHFFFAOYSA-N
MW278.52 g/mol
LogP2.10
Rot. Bonds2

About 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde

5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde (PubChem CID 140829388) has the molecular formula C12H8BClO3S and a molecular weight of 278.52 g/mol. Its IUPAC name is 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde
PubChem CID140829388
Molecular FormulaC12H8BClO3S
Molecular Weight278.52 g/mol
Exact Mass278.00
IUPAC Name5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde
SMILESO=Cc1csc(-c2cc3c(cc2Cl)COB3O)c1
InChIInChI=1S/C12H8BClO3S/c14-11-2-8-5-17-13(16)10(8)3-9(11)12-1-7(4-15)6-18-12/h1-4,6,16H,5H2
InChIKeyYIAONCVOJLHISP-UHFFFAOYSA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.52
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde?
The IUPAC name of 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde (CID 140829388) is 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde.
What is the SMILES notation for 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde?
The canonical SMILES for 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde is O=Cc1csc(-c2cc3c(cc2Cl)COB3O)c1.
What is the InChIKey of 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde?
The InChIKey is YIAONCVOJLHISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BClO3S/c14-11-2-8-5-17-13(16)10(8)3-9(11)12-1-7(4-15)6-18-12/h1-4,6,16H,5H2.
What are the key properties of 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde?
5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde has a molecular weight of 278.52 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde is sourced from PubChem (CID 140829388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).