2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid

C15H15ClO3S — CID 138723899

IUPAC2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OC(CCCl)c1cccs1
InChIInChI=1S/C15H15ClO3S/c16-8-7-13(14-6-3-9-20-14)19-12-5-2-1-4-11(12)10-15(17)18/h1-6,9,13H,7-8,10H2,(H,17,18)
InChIKeyLLCKXNSRVTVHPG-UHFFFAOYSA-N
MW310.80 g/mol
LogP4.12
Rot. Bonds7

About 2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid

2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid (PubChem CID 138723899) has the molecular formula C15H15ClO3S and a molecular weight of 310.80 g/mol. Its IUPAC name is 2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid
PubChem CID138723899
Molecular FormulaC15H15ClO3S
Molecular Weight310.80 g/mol
Exact Mass310.04
IUPAC Name2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OC(CCCl)c1cccs1
InChIInChI=1S/C15H15ClO3S/c16-8-7-13(14-6-3-9-20-14)19-12-5-2-1-4-11(12)10-15(17)18/h1-6,9,13H,7-8,10H2,(H,17,18)
InChIKeyLLCKXNSRVTVHPG-UHFFFAOYSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid?
The IUPAC name of 2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid (CID 138723899) is 2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid?
The canonical SMILES for 2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid is O=C(O)Cc1ccccc1OC(CCCl)c1cccs1.
What is the InChIKey of 2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid?
The InChIKey is LLCKXNSRVTVHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3S/c16-8-7-13(14-6-3-9-20-14)19-12-5-2-1-4-11(12)10-15(17)18/h1-6,9,13H,7-8,10H2,(H,17,18).
What are the key properties of 2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid?
2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid has a molecular weight of 310.80 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]acetic acid is sourced from PubChem (CID 138723899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).