(4-chlorophenyl) thiophene-2-carboxylate

C11H7ClO2S — CID 532780

IUPAC(4-chlorophenyl) thiophene-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C11H7ClO2S/c12-8-3-5-9(6-4-8)14-11(13)10-2-1-7-15-10/h1-7H
InChIKeyRHDSCYYKAZNOCO-UHFFFAOYSA-N
MW238.70 g/mol
LogP3.62
Rot. Bonds2

About (4-chlorophenyl) thiophene-2-carboxylate

(4-chlorophenyl) thiophene-2-carboxylate (PubChem CID 532780) has the molecular formula C11H7ClO2S and a molecular weight of 238.70 g/mol. Its IUPAC name is (4-chlorophenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) thiophene-2-carboxylate
PubChem CID532780
Molecular FormulaC11H7ClO2S
Molecular Weight238.70 g/mol
Exact Mass237.99
IUPAC Name(4-chlorophenyl) thiophene-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C11H7ClO2S/c12-8-3-5-9(6-4-8)14-11(13)10-2-1-7-15-10/h1-7H
InChIKeyRHDSCYYKAZNOCO-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.70
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) thiophene-2-carboxylate?
The IUPAC name of (4-chlorophenyl) thiophene-2-carboxylate (CID 532780) is (4-chlorophenyl) thiophene-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) thiophene-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) thiophene-2-carboxylate is O=C(Oc1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of (4-chlorophenyl) thiophene-2-carboxylate?
The InChIKey is RHDSCYYKAZNOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO2S/c12-8-3-5-9(6-4-8)14-11(13)10-2-1-7-15-10/h1-7H.
What are the key properties of (4-chlorophenyl) thiophene-2-carboxylate?
(4-chlorophenyl) thiophene-2-carboxylate has a molecular weight of 238.70 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) thiophene-2-carboxylate is sourced from PubChem (CID 532780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).