2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

C10H7ClF4O2S — CID 80996300

IUPAC2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CSc1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H7ClF4O2S/c11-7-3-5(1-2-8(7)12)18-4-6(9(16)17)10(13,14)15/h1-3,6H,4H2,(H,16,17)
InChIKeyNMXLZLDFGLZKQS-UHFFFAOYSA-N
MW302.68 g/mol
LogP3.83
Rot. Bonds4

About 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80996300) has the molecular formula C10H7ClF4O2S and a molecular weight of 302.68 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
PubChem CID80996300
Molecular FormulaC10H7ClF4O2S
Molecular Weight302.68 g/mol
Exact Mass301.98
IUPAC Name2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CSc1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H7ClF4O2S/c11-7-3-5(1-2-8(7)12)18-4-6(9(16)17)10(13,14)15/h1-3,6H,4H2,(H,16,17)
InChIKeyNMXLZLDFGLZKQS-UHFFFAOYSA-N
XLogP3.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.68
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (CID 80996300) is 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(CSc1ccc(F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is NMXLZLDFGLZKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF4O2S/c11-7-3-5(1-2-8(7)12)18-4-6(9(16)17)10(13,14)15/h1-3,6H,4H2,(H,16,17).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 302.68 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).