2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid

C9H6BrF3O2S — CID 107285737

IUPAC2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C9H6BrF3O2S/c10-5-1-2-6(9(11,12)13)7(3-5)16-4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKeyWLLXTYNAPYMZMK-UHFFFAOYSA-N
MW315.11 g/mol
LogP3.64
Rot. Bonds3

About 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid

2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid (PubChem CID 107285737) has the molecular formula C9H6BrF3O2S and a molecular weight of 315.11 g/mol. Its IUPAC name is 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid
PubChem CID107285737
Molecular FormulaC9H6BrF3O2S
Molecular Weight315.11 g/mol
Exact Mass313.92
IUPAC Name2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C9H6BrF3O2S/c10-5-1-2-6(9(11,12)13)7(3-5)16-4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKeyWLLXTYNAPYMZMK-UHFFFAOYSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid?
The IUPAC name of 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid (CID 107285737) is 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid is O=C(O)CSc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid?
The InChIKey is WLLXTYNAPYMZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2S/c10-5-1-2-6(9(11,12)13)7(3-5)16-4-8(14)15/h1-3H,4H2,(H,14,15).
What are the key properties of 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid?
2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid has a molecular weight of 315.11 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid is sourced from PubChem (CID 107285737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).