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

C9H5F5O2S — CID 16778450

IUPAC3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O2S/c10-4-5(11)7(13)9(8(14)6(4)12)17-2-1-3(15)16/h1-2H2,(H,15,16)
InChIKeyVOBHNWQSIMXBJL-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.95
Rot. Bonds4

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

3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid (PubChem CID 16778450) has the molecular formula C9H5F5O2S and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid
PubChem CID16778450
Molecular FormulaC9H5F5O2S
Molecular Weight272.19 g/mol
Exact Mass271.99
IUPAC Name3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O2S/c10-4-5(11)7(13)9(8(14)6(4)12)17-2-1-3(15)16/h1-2H2,(H,15,16)
InChIKeyVOBHNWQSIMXBJL-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.95
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 3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid (CID 16778450) is 3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid is O=C(O)CCSc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid?
The InChIKey is VOBHNWQSIMXBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O2S/c10-4-5(11)7(13)9(8(14)6(4)12)17-2-1-3(15)16/h1-2H2,(H,15,16).
What are the key properties of 3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid?
3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid has a molecular weight of 272.19 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 16778450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).