(4-chlorophenyl)methyl thiophene-2-carboxylate

C12H9ClO2S — CID 574099

IUPAC(4-chlorophenyl)methyl thiophene-2-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C12H9ClO2S/c13-10-5-3-9(4-6-10)8-15-12(14)11-2-1-7-16-11/h1-7H,8H2
InChIKeyUWHVVRBFKDEOAN-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.76
Rot. Bonds3

About (4-chlorophenyl)methyl thiophene-2-carboxylate

(4-chlorophenyl)methyl thiophene-2-carboxylate (PubChem CID 574099) has the molecular formula C12H9ClO2S and a molecular weight of 252.72 g/mol. Its IUPAC name is (4-chlorophenyl)methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl thiophene-2-carboxylate
PubChem CID574099
Molecular FormulaC12H9ClO2S
Molecular Weight252.72 g/mol
Exact Mass252.00
IUPAC Name(4-chlorophenyl)methyl thiophene-2-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C12H9ClO2S/c13-10-5-3-9(4-6-10)8-15-12(14)11-2-1-7-16-11/h1-7H,8H2
InChIKeyUWHVVRBFKDEOAN-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-Chlorophenyl)thiophene-2-carboxylic acid
CID 613486
2-Oxo-2-phenylethyl thiophene-2-carboxylate
CID 570654
Methyl 5-[2-(3-chlorophenyl)ethenyl]thiophene-2-carboxylate
CID 2740550
4-(4-Chlorophenyl)thiophene-2-carboxylic acid
CID 2735808
Benzoic acid (2-oxo-2-thiophen-2-ylethyl) ester
CID 875199
Thiophen-2-ylmethyl 2-(3,4-dichlorophenyl)cyclopent-1-enecarboxylate
CID 44443899
[1-(4-Chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate
CID 15983321
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2637529
Ethyl 2-chloro-4-methyl-5-phenylthiophene-3-carboxylate
CID 44817558
3-[(4-Chlorobenzyl)sulfanyl]-2-thiophenecarboxylic acid
CID 2765069
Ethyl 4-Chloro-1-benzothiophene-2-carboxylate
CID 45104233
2-Thienylmethyl benzoate
CID 3020751

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl thiophene-2-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl thiophene-2-carboxylate (CID 574099) is (4-chlorophenyl)methyl thiophene-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl thiophene-2-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl thiophene-2-carboxylate is O=C(OCc1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of (4-chlorophenyl)methyl thiophene-2-carboxylate?
The InChIKey is UWHVVRBFKDEOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2S/c13-10-5-3-9(4-6-10)8-15-12(14)11-2-1-7-16-11/h1-7H,8H2.
What are the key properties of (4-chlorophenyl)methyl thiophene-2-carboxylate?
(4-chlorophenyl)methyl thiophene-2-carboxylate has a molecular weight of 252.72 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl thiophene-2-carboxylate is sourced from PubChem (CID 574099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).