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

C12H13ClF2O3S — CID 66138713

IUPAC3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C12H13ClF2O3S/c1-7(4-11(16)17)19-6-8-5-9(13)2-3-10(8)18-12(14)15/h2-3,5,7,12H,4,6H2,1H3,(H,16,17)
InChIKeyPRFBPJLCCUWVKM-UHFFFAOYSA-N
MW310.75 g/mol
LogP4.04
Rot. Bonds7

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

3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid (PubChem CID 66138713) has the molecular formula C12H13ClF2O3S and a molecular weight of 310.75 g/mol. Its IUPAC name is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid
PubChem CID66138713
Molecular FormulaC12H13ClF2O3S
Molecular Weight310.75 g/mol
Exact Mass310.02
IUPAC Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C12H13ClF2O3S/c1-7(4-11(16)17)19-6-8-5-9(13)2-3-10(8)18-12(14)15/h2-3,5,7,12H,4,6H2,1H3,(H,16,17)
InChIKeyPRFBPJLCCUWVKM-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid?
The IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid (CID 66138713) is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid?
The InChIKey is PRFBPJLCCUWVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O3S/c1-7(4-11(16)17)19-6-8-5-9(13)2-3-10(8)18-12(14)15/h2-3,5,7,12H,4,6H2,1H3,(H,16,17).
What are the key properties of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid?
3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butanoic acid has a molecular weight of 310.75 g/mol, XLogP of 4.04, 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]butanoic acid is sourced from PubChem (CID 66138713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).