4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid

C12H9ClO3S — CID 19620576

IUPAC4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(COc2ccc(Cl)cc2)cs1
InChIInChI=1S/C12H9ClO3S/c13-9-1-3-10(4-2-9)16-6-8-5-11(12(14)15)17-7-8/h1-5,7H,6H2,(H,14,15)
InChIKeySAJHXNAWZOTDHR-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.68
Rot. Bonds4

About 4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid

4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 19620576) has the molecular formula C12H9ClO3S and a molecular weight of 268.72 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID19620576
Molecular FormulaC12H9ClO3S
Molecular Weight268.72 g/mol
Exact Mass268.00
IUPAC Name4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(COc2ccc(Cl)cc2)cs1
InChIInChI=1S/C12H9ClO3S/c13-9-1-3-10(4-2-9)16-6-8-5-11(12(14)15)17-7-8/h1-5,7H,6H2,(H,14,15)
InChIKeySAJHXNAWZOTDHR-UHFFFAOYSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-propylphenoxy)methyl]thiophene-2-carboxylic acid
CID 19620562
4-[(4-chlorophenoxy)methyl]-N-cyclopropylthiophene-2-carboxamide
CID 19503287
4-[(4-chlorophenoxy)methyl]-N-cyclohexylthiophene-2-carboxamide
CID 19503355
4-[(4-chlorophenoxy)methyl]-N-cycloheptylthiophene-2-carboxamide
CID 19503276
4-[(4-chlorophenoxy)methyl]-N-pyridin-2-ylthiophene-2-carboxamide
CID 19503359
[4-(benzenesulfonyl)piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone
CID 19503455
N-(4-acetylphenyl)-4-[(4-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19503301
4-[(4-chlorophenoxy)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]thiophene-2-carboxamide
CID 19503369
4-[(4-chlorophenoxy)methyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide
CID 19503307
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone
CID 19503279
4-[(4-chlorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 19503366
4-[(5-chloro-2-fluorophenyl)methoxy]thiophene-2-carboxylic acid
CID 103046291

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid (CID 19620576) is 4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid is O=C(O)c1cc(COc2ccc(Cl)cc2)cs1.
What is the InChIKey of 4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is SAJHXNAWZOTDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3S/c13-9-1-3-10(4-2-9)16-6-8-5-11(12(14)15)17-7-8/h1-5,7H,6H2,(H,14,15).
What are the key properties of 4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid?
4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 268.72 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 19620576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).