2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid

C10H9BrF2O2S — CID 105424866

IUPAC2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid
SMILESCCSc1ccc(C(F)(F)C(=O)O)cc1Br
InChIInChI=1S/C10H9BrF2O2S/c1-2-16-8-4-3-6(5-7(8)11)10(12,13)9(14)15/h3-5H,2H2,1H3,(H,14,15)
InChIKeyHMYMAIQONNHYQR-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.74
Rot. Bonds4

About 2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid

2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid (PubChem CID 105424866) has the molecular formula C10H9BrF2O2S and a molecular weight of 311.15 g/mol. Its IUPAC name is 2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid
PubChem CID105424866
Molecular FormulaC10H9BrF2O2S
Molecular Weight311.15 g/mol
Exact Mass309.95
IUPAC Name2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid
SMILESCCSc1ccc(C(F)(F)C(=O)O)cc1Br
InChIInChI=1S/C10H9BrF2O2S/c1-2-16-8-4-3-6(5-7(8)11)10(12,13)9(14)15/h3-5H,2H2,1H3,(H,14,15)
InChIKeyHMYMAIQONNHYQR-UHFFFAOYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid (CID 105424866) is 2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid is CCSc1ccc(C(F)(F)C(=O)O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid?
The InChIKey is HMYMAIQONNHYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O2S/c1-2-16-8-4-3-6(5-7(8)11)10(12,13)9(14)15/h3-5H,2H2,1H3,(H,14,15).
What are the key properties of 2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid?
2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid has a molecular weight of 311.15 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-ethylsulfanylphenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 105424866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).