3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid

C13H10Cl2O3S — CID 57198263

IUPAC3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1sccc1-c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C13H10Cl2O3S/c14-9-5-7(6-10(15)13(9)18)8-3-4-19-11(8)1-2-12(16)17/h3-6,18H,1-2H2,(H,16,17)
InChIKeyBLEBAEVVDCNVJL-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.44
Rot. Bonds4

About 3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid

3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid (PubChem CID 57198263) has the molecular formula C13H10Cl2O3S and a molecular weight of 317.19 g/mol. Its IUPAC name is 3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid
PubChem CID57198263
Molecular FormulaC13H10Cl2O3S
Molecular Weight317.19 g/mol
Exact Mass315.97
IUPAC Name3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1sccc1-c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C13H10Cl2O3S/c14-9-5-7(6-10(15)13(9)18)8-3-4-19-11(8)1-2-12(16)17/h3-6,18H,1-2H2,(H,16,17)
InChIKeyBLEBAEVVDCNVJL-UHFFFAOYSA-N
XLogP4.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid?
The IUPAC name of 3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid (CID 57198263) is 3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid is O=C(O)CCc1sccc1-c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid?
The InChIKey is BLEBAEVVDCNVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O3S/c14-9-5-7(6-10(15)13(9)18)8-3-4-19-11(8)1-2-12(16)17/h3-6,18H,1-2H2,(H,16,17).
What are the key properties of 3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid?
3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid has a molecular weight of 317.19 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dichloro-4-hydroxyphenyl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 57198263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).