(2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate

C12H9F5O3S2 — CID 11394295

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate
SMILESO=C(CCSC(=O)CCS)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O3S2/c13-7-8(14)10(16)12(11(17)9(7)15)20-5(18)2-4-22-6(19)1-3-21/h21H,1-4H2
InChIKeyWZWIXTZNZKBWDT-UHFFFAOYSA-N
MW360.33 g/mol
LogP3.26
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate

(2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate (PubChem CID 11394295) has the molecular formula C12H9F5O3S2 and a molecular weight of 360.33 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate
PubChem CID11394295
Molecular FormulaC12H9F5O3S2
Molecular Weight360.33 g/mol
Exact Mass359.99
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate
SMILESO=C(CCSC(=O)CCS)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O3S2/c13-7-8(14)10(16)12(11(17)9(7)15)20-5(18)2-4-22-6(19)1-3-21/h21H,1-4H2
InChIKeyWZWIXTZNZKBWDT-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate (CID 11394295) is (2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate is O=C(CCSC(=O)CCS)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate?
The InChIKey is WZWIXTZNZKBWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O3S2/c13-7-8(14)10(16)12(11(17)9(7)15)20-5(18)2-4-22-6(19)1-3-21/h21H,1-4H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate has a molecular weight of 360.33 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-(3-sulfanylpropanoylsulfanyl)propanoate is sourced from PubChem (CID 11394295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).