3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid

C12H9ClO3S — CID 55247033

IUPAC3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1COc1ccc(Cl)cc1
InChIInChI=1S/C12H9ClO3S/c13-9-1-3-10(4-2-9)16-7-8-5-6-17-11(8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyPHHFGKPHJCOUKV-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.68
Rot. Bonds4

About 3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid

3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 55247033) has the molecular formula C12H9ClO3S and a molecular weight of 268.72 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID55247033
Molecular FormulaC12H9ClO3S
Molecular Weight268.72 g/mol
Exact Mass268.00
IUPAC Name3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1COc1ccc(Cl)cc1
InChIInChI=1S/C12H9ClO3S/c13-9-1-3-10(4-2-9)16-7-8-5-6-17-11(8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyPHHFGKPHJCOUKV-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

3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63639331
3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid
CID 102723950
3-[(6-methyl-3-pyridinyl)oxymethyl]thiophene-2-carboxylic acid
CID 63640004
3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 81322068
3-[(3-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63639324
3-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]thiophene-2-carboxylic acid
CID 114939866
3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 63639492
4-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 19620576
2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 11427951
5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 19620512
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid (CID 55247033) is 3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1COc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is PHHFGKPHJCOUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3S/c13-9-1-3-10(4-2-9)16-7-8-5-6-17-11(8)12(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid?
3-[(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 3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 55247033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).