4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid

C13H12O3S — CID 142325467

IUPAC4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid
SMILESCC(O)c1ccc(-c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C13H12O3S/c1-8(14)11-6-7-12(17-11)9-2-4-10(5-3-9)13(15)16/h2-8,14H,1H3,(H,15,16)
InChIKeyWCQJABWHGCAIBE-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.17
Rot. Bonds3

About 4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid

4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid (PubChem CID 142325467) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid
PubChem CID142325467
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid
SMILESCC(O)c1ccc(-c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C13H12O3S/c1-8(14)11-6-7-12(17-11)9-2-4-10(5-3-9)13(15)16/h2-8,14H,1H3,(H,15,16)
InChIKeyWCQJABWHGCAIBE-UHFFFAOYSA-N
XLogP3.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid (CID 142325467) is 4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid is CC(O)c1ccc(-c2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid?
The InChIKey is WCQJABWHGCAIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-8(14)11-6-7-12(17-11)9-2-4-10(5-3-9)13(15)16/h2-8,14H,1H3,(H,15,16).
What are the key properties of 4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid?
4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid has a molecular weight of 248.30 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid is sourced from PubChem (CID 142325467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).