(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate

C12H8F5NO2S — CID 144720065

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate
SMILESCC(S)(C#N)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H8F5NO2S/c1-12(21,4-18)3-2-5(19)20-11-9(16)7(14)6(13)8(15)10(11)17/h21H,2-3H2,1H3
InChIKeyRRGOJPWNAWGFDM-UHFFFAOYSA-N
MW325.26 g/mol
LogP3.28
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate

(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate (PubChem CID 144720065) has the molecular formula C12H8F5NO2S and a molecular weight of 325.26 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate
PubChem CID144720065
Molecular FormulaC12H8F5NO2S
Molecular Weight325.26 g/mol
Exact Mass325.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate
SMILESCC(S)(C#N)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H8F5NO2S/c1-12(21,4-18)3-2-5(19)20-11-9(16)7(14)6(13)8(15)10(11)17/h21H,2-3H2,1H3
InChIKeyRRGOJPWNAWGFDM-UHFFFAOYSA-N
XLogP3.28
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 171086940
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
(2,3,4,5,6-pentafluorophenyl) 3-[bis[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]amino]propanoate
CID 90041039
1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate
CID 123677913
(2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate
CID 163646046
(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
CID 157482540
[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate
CID 101178832
(2,3,4,5,6-pentafluorophenyl) 3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoate
CID 118796279
5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
CID 91705769
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
(2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate
CID 121263395
(2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate
CID 147633701

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate (CID 144720065) is (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate is CC(S)(C#N)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate?
The InChIKey is RRGOJPWNAWGFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NO2S/c1-12(21,4-18)3-2-5(19)20-11-9(16)7(14)6(13)8(15)10(11)17/h21H,2-3H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate?
(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate has a molecular weight of 325.26 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-cyano-4-sulfanylpentanoate is sourced from PubChem (CID 144720065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).