2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid

C11H9F5O2S — CID 105352841

IUPAC2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C11H9F5O2S/c1-2-5(11(17)18)19-3-4-6(12)8(14)10(16)9(15)7(4)13/h5H,2-3H2,1H3,(H,17,18)
InChIKeyVZBLRNATADQUIS-UHFFFAOYSA-N
MW300.25 g/mol
LogP3.48
Rot. Bonds5

About 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid

2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid (PubChem CID 105352841) has the molecular formula C11H9F5O2S and a molecular weight of 300.25 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid
PubChem CID105352841
Molecular FormulaC11H9F5O2S
Molecular Weight300.25 g/mol
Exact Mass300.02
IUPAC Name2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C11H9F5O2S/c1-2-5(11(17)18)19-3-4-6(12)8(14)10(16)9(15)7(4)13/h5H,2-3H2,1H3,(H,17,18)
InChIKeyVZBLRNATADQUIS-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 53.48
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-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid (CID 105352841) is 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid is CCC(SCc1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid?
The InChIKey is VZBLRNATADQUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O2S/c1-2-5(11(17)18)19-3-4-6(12)8(14)10(16)9(15)7(4)13/h5H,2-3H2,1H3,(H,17,18).
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid?
2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid has a molecular weight of 300.25 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).