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

C11H11ClF2O3S — CID 43244885

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid
SMILESCC(SCc1cc(Cl)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C11H11ClF2O3S/c1-6(10(15)16)18-5-7-4-8(12)2-3-9(7)17-11(13)14/h2-4,6,11H,5H2,1H3,(H,15,16)
InChIKeyOYUBADGJBGRJQC-UHFFFAOYSA-N
MW296.72 g/mol
LogP3.65
Rot. Bonds6

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

2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid (PubChem CID 43244885) has the molecular formula C11H11ClF2O3S and a molecular weight of 296.72 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid
PubChem CID43244885
Molecular FormulaC11H11ClF2O3S
Molecular Weight296.72 g/mol
Exact Mass296.01
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid
SMILESCC(SCc1cc(Cl)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C11H11ClF2O3S/c1-6(10(15)16)18-5-7-4-8(12)2-3-9(7)17-11(13)14/h2-4,6,11H,5H2,1H3,(H,15,16)
InChIKeyOYUBADGJBGRJQC-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid (CID 43244885) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid is CC(SCc1cc(Cl)ccc1OC(F)F)C(=O)O.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is OYUBADGJBGRJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O3S/c1-6(10(15)16)18-5-7-4-8(12)2-3-9(7)17-11(13)14/h2-4,6,11H,5H2,1H3,(H,15,16).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 296.72 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43244885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).