3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid

C11H11ClF2O3S — CID 43351212

IUPAC3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C11H11ClF2O3S/c12-8-1-2-9(17-11(13)14)7(5-8)6-18-4-3-10(15)16/h1-2,5,11H,3-4,6H2,(H,15,16)
InChIKeyOAXJWCOWZBAAEJ-UHFFFAOYSA-N
MW296.72 g/mol
LogP3.65
Rot. Bonds7

About 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid

3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid (PubChem CID 43351212) has the molecular formula C11H11ClF2O3S and a molecular weight of 296.72 g/mol. Its IUPAC name is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid
PubChem CID43351212
Molecular FormulaC11H11ClF2O3S
Molecular Weight296.72 g/mol
Exact Mass296.01
IUPAC Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C11H11ClF2O3S/c12-8-1-2-9(17-11(13)14)7(5-8)6-18-4-3-10(15)16/h1-2,5,11H,3-4,6H2,(H,15,16)
InChIKeyOAXJWCOWZBAAEJ-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid (CID 43351212) is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is OAXJWCOWZBAAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O3S/c12-8-1-2-9(17-11(13)14)7(5-8)6-18-4-3-10(15)16/h1-2,5,11H,3-4,6H2,(H,15,16).
What are the key properties of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 296.72 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43351212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).