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

C10H9ClF2O3S — CID 43244884

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C10H9ClF2O3S/c11-7-1-2-8(16-10(12)13)6(3-7)4-17-5-9(14)15/h1-3,10H,4-5H2,(H,14,15)
InChIKeyHVNJTXIPIHHLAU-UHFFFAOYSA-N
MW282.70 g/mol
LogP3.26
Rot. Bonds6

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

2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]acetic acid (PubChem CID 43244884) has the molecular formula C10H9ClF2O3S and a molecular weight of 282.70 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]acetic acid
PubChem CID43244884
Molecular FormulaC10H9ClF2O3S
Molecular Weight282.70 g/mol
Exact Mass281.99
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C10H9ClF2O3S/c11-7-1-2-8(16-10(12)13)6(3-7)4-17-5-9(14)15/h1-3,10H,4-5H2,(H,14,15)
InChIKeyHVNJTXIPIHHLAU-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 53.26
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]acetic acid?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]acetic acid (CID 43244884) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]acetic acid is O=C(O)CSCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]acetic acid?
The InChIKey is HVNJTXIPIHHLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O3S/c11-7-1-2-8(16-10(12)13)6(3-7)4-17-5-9(14)15/h1-3,10H,4-5H2,(H,14,15).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]acetic acid?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]acetic acid has a molecular weight of 282.70 g/mol, XLogP of 3.26, 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]acetic acid is sourced from PubChem (CID 43244884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).