2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid

C9H7F3O2S — CID 5339850

IUPAC2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O2S/c10-9(11,12)6-1-3-7(4-2-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKeyMBVVWIKWEHKYGF-UHFFFAOYSA-N
MW236.21 g/mol
LogP2.88
Rot. Bonds3

About 2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid

2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid (PubChem CID 5339850) has the molecular formula C9H7F3O2S and a molecular weight of 236.21 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid
PubChem CID5339850
Molecular FormulaC9H7F3O2S
Molecular Weight236.21 g/mol
Exact Mass236.01
IUPAC Name2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O2S/c10-9(11,12)6-1-3-7(4-2-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKeyMBVVWIKWEHKYGF-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid (CID 5339850) is 2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid is O=C(O)CSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The InChIKey is MBVVWIKWEHKYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2S/c10-9(11,12)6-1-3-7(4-2-6)15-5-8(13)14/h1-4H,5H2,(H,13,14).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid?
2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid has a molecular weight of 236.21 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid is sourced from PubChem (CID 5339850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).