(2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate

C9H5F5O2S — CID 11254277

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate
SMILESO=C(CCS)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O2S/c10-4-5(11)7(13)9(8(14)6(4)12)16-3(15)1-2-17/h17H,1-2H2
InChIKeyVDKLYYPKJRPNFA-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.61
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate

(2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate (PubChem CID 11254277) has the molecular formula C9H5F5O2S and a molecular weight of 272.19 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate
PubChem CID11254277
Molecular FormulaC9H5F5O2S
Molecular Weight272.19 g/mol
Exact Mass271.99
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate
SMILESO=C(CCS)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O2S/c10-4-5(11)7(13)9(8(14)6(4)12)16-3(15)1-2-17/h17H,1-2H2
InChIKeyVDKLYYPKJRPNFA-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': '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-sulfanylpropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate (CID 11254277) is (2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate is O=C(CCS)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate?
The InChIKey is VDKLYYPKJRPNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O2S/c10-4-5(11)7(13)9(8(14)6(4)12)16-3(15)1-2-17/h17H,1-2H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate?
(2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate has a molecular weight of 272.19 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-sulfanylpropanoate is sourced from PubChem (CID 11254277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).