2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid

C10H7F5O2S — CID 64916530

IUPAC2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid
SMILESCC(CSc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C10H7F5O2S/c1-3(10(16)17)2-18-9-7(14)5(12)4(11)6(13)8(9)15/h3H,2H2,1H3,(H,16,17)
InChIKeyRSXCKMWNFMWNCC-UHFFFAOYSA-N
MW286.22 g/mol
LogP3.19
Rot. Bonds4

About 2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid

2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid (PubChem CID 64916530) has the molecular formula C10H7F5O2S and a molecular weight of 286.22 g/mol. Its IUPAC name is 2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid
PubChem CID64916530
Molecular FormulaC10H7F5O2S
Molecular Weight286.22 g/mol
Exact Mass286.01
IUPAC Name2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid
SMILESCC(CSc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C10H7F5O2S/c1-3(10(16)17)2-18-9-7(14)5(12)4(11)6(13)8(9)15/h3H,2H2,1H3,(H,16,17)
InChIKeyRSXCKMWNFMWNCC-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid (CID 64916530) is 2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid is CC(CSc1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid?
The InChIKey is RSXCKMWNFMWNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O2S/c1-3(10(16)17)2-18-9-7(14)5(12)4(11)6(13)8(9)15/h3H,2H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid?
2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid has a molecular weight of 286.22 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 64916530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).