ethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate

C11H11ClF2O3S — CID 118496117

IUPACethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(C(F)(F)Cl)c(SC)c1O
InChIInChI=1S/C11H11ClF2O3S/c1-3-17-10(16)6-4-5-7(11(12,13)14)9(18-2)8(6)15/h4-5,15H,3H2,1-2H3
InChIKeyTUBRZAYSGHRESO-UHFFFAOYSA-N
MW296.72 g/mol
LogP3.58
Rot. Bonds4

About ethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate

ethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate (PubChem CID 118496117) has the molecular formula C11H11ClF2O3S and a molecular weight of 296.72 g/mol. Its IUPAC name is ethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate
PubChem CID118496117
Molecular FormulaC11H11ClF2O3S
Molecular Weight296.72 g/mol
Exact Mass296.01
IUPAC Nameethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(C(F)(F)Cl)c(SC)c1O
InChIInChI=1S/C11H11ClF2O3S/c1-3-17-10(16)6-4-5-7(11(12,13)14)9(18-2)8(6)15/h4-5,15H,3H2,1-2H3
InChIKeyTUBRZAYSGHRESO-UHFFFAOYSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate?
The IUPAC name of ethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate (CID 118496117) is ethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate?
The canonical SMILES for ethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate is CCOC(=O)c1ccc(C(F)(F)Cl)c(SC)c1O.
What is the InChIKey of ethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate?
The InChIKey is TUBRZAYSGHRESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O3S/c1-3-17-10(16)6-4-5-7(11(12,13)14)9(18-2)8(6)15/h4-5,15H,3H2,1-2H3.
What are the key properties of ethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate?
ethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate has a molecular weight of 296.72 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[chloro(difluoro)methyl]-2-hydroxy-3-methylsulfanylbenzoate is sourced from PubChem (CID 118496117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).