5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid

C13H11ClO3S — CID 19620488

IUPAC5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid
SMILESCc1cc(OCc2ccc(C(=O)O)s2)ccc1Cl
InChIInChI=1S/C13H11ClO3S/c1-8-6-9(2-4-11(8)14)17-7-10-3-5-12(18-10)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyWYSDZWJUDBKFLF-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.99
Rot. Bonds4

About 5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid

5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 19620488) has the molecular formula C13H11ClO3S and a molecular weight of 282.75 g/mol. Its IUPAC name is 5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID19620488
Molecular FormulaC13H11ClO3S
Molecular Weight282.75 g/mol
Exact Mass282.01
IUPAC Name5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid
SMILESCc1cc(OCc2ccc(C(=O)O)s2)ccc1Cl
InChIInChI=1S/C13H11ClO3S/c1-8-6-9(2-4-11(8)14)17-7-10-3-5-12(18-10)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyWYSDZWJUDBKFLF-UHFFFAOYSA-N
XLogP3.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid (CID 19620488) is 5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid is Cc1cc(OCc2ccc(C(=O)O)s2)ccc1Cl.
What is the InChIKey of 5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is WYSDZWJUDBKFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3S/c1-8-6-9(2-4-11(8)14)17-7-10-3-5-12(18-10)13(15)16/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid?
5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 282.75 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 19620488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).