3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid

C13H9FO2S — CID 53412006

IUPAC3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2ccccc2F)s1
InChIInChI=1S/C13H9FO2S/c14-11-4-2-1-3-10(11)12-7-5-9(17-12)6-8-13(15)16/h1-8H,(H,15,16)
InChIKeyRKGKUJXOMYWFQX-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.65
Rot. Bonds3

About 3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid

3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 53412006) has the molecular formula C13H9FO2S and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID53412006
Molecular FormulaC13H9FO2S
Molecular Weight248.28 g/mol
Exact Mass248.03
IUPAC Name3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2ccccc2F)s1
InChIInChI=1S/C13H9FO2S/c14-11-4-2-1-3-10(11)12-7-5-9(17-12)6-8-13(15)16/h1-8H,(H,15,16)
InChIKeyRKGKUJXOMYWFQX-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid (CID 53412006) is 3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(-c2ccccc2F)s1.
What is the InChIKey of 3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is RKGKUJXOMYWFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FO2S/c14-11-4-2-1-3-10(11)12-7-5-9(17-12)6-8-13(15)16/h1-8H,(H,15,16).
What are the key properties of 3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid?
3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 53412006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).