3-(1-benzothiophen-5-yloxymethyl)benzoic acid

C16H12O3S — CID 155153812

IUPAC3-(1-benzothiophen-5-yloxymethyl)benzoic acid
SMILESO=C(O)c1cccc(COc2ccc3sccc3c2)c1
InChIInChI=1S/C16H12O3S/c17-16(18)13-3-1-2-11(8-13)10-19-14-4-5-15-12(9-14)6-7-20-15/h1-9H,10H2,(H,17,18)
InChIKeyATXYUMGXDFHYLX-UHFFFAOYSA-N
MW284.34 g/mol
LogP4.18
Rot. Bonds4

About 3-(1-benzothiophen-5-yloxymethyl)benzoic acid

3-(1-benzothiophen-5-yloxymethyl)benzoic acid (PubChem CID 155153812) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-5-yloxymethyl)benzoic acid
PubChem CID155153812
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Name3-(1-benzothiophen-5-yloxymethyl)benzoic acid
SMILESO=C(O)c1cccc(COc2ccc3sccc3c2)c1
InChIInChI=1S/C16H12O3S/c17-16(18)13-3-1-2-11(8-13)10-19-14-4-5-15-12(9-14)6-7-20-15/h1-9H,10H2,(H,17,18)
InChIKeyATXYUMGXDFHYLX-UHFFFAOYSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-yloxymethyl)benzoic acid?
The IUPAC name of 3-(1-benzothiophen-5-yloxymethyl)benzoic acid (CID 155153812) is 3-(1-benzothiophen-5-yloxymethyl)benzoic acid.
What is the SMILES notation for 3-(1-benzothiophen-5-yloxymethyl)benzoic acid?
The canonical SMILES for 3-(1-benzothiophen-5-yloxymethyl)benzoic acid is O=C(O)c1cccc(COc2ccc3sccc3c2)c1.
What is the InChIKey of 3-(1-benzothiophen-5-yloxymethyl)benzoic acid?
The InChIKey is ATXYUMGXDFHYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S/c17-16(18)13-3-1-2-11(8-13)10-19-14-4-5-15-12(9-14)6-7-20-15/h1-9H,10H2,(H,17,18).
What are the key properties of 3-(1-benzothiophen-5-yloxymethyl)benzoic acid?
3-(1-benzothiophen-5-yloxymethyl)benzoic acid has a molecular weight of 284.34 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-yloxymethyl)benzoic acid is sourced from PubChem (CID 155153812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).