3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid

C13H15FO3S — CID 77112240

IUPAC3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1CSCCCO
InChIInChI=1S/C13H15FO3S/c14-12-4-2-11(9-18-7-1-6-15)10(8-12)3-5-13(16)17/h2-5,8,15H,1,6-7,9H2,(H,16,17)
InChIKeyWZYIJQVXQPYDMG-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.54
Rot. Bonds7

About 3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid

3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid (PubChem CID 77112240) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is 3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid
PubChem CID77112240
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Name3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1CSCCCO
InChIInChI=1S/C13H15FO3S/c14-12-4-2-11(9-18-7-1-6-15)10(8-12)3-5-13(16)17/h2-5,8,15H,1,6-7,9H2,(H,16,17)
InChIKeyWZYIJQVXQPYDMG-UHFFFAOYSA-N
XLogP2.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid (CID 77112240) is 3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)ccc1CSCCCO.
What is the InChIKey of 3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is WZYIJQVXQPYDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3S/c14-12-4-2-11(9-18-7-1-6-15)10(8-12)3-5-13(16)17/h2-5,8,15H,1,6-7,9H2,(H,16,17).
What are the key properties of 3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid?
3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 270.32 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77112240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).