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

C8H3F5O2S — CID 22408354

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-sulfanylacetate
SMILESO=C(CS)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H3F5O2S/c9-3-4(10)6(12)8(7(13)5(3)11)15-2(14)1-16/h16H,1H2
InChIKeySGWCCVDICFWVFB-UHFFFAOYSA-N
MW258.17 g/mol
LogP2.22
Rot. Bonds2

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

(2,3,4,5,6-pentafluorophenyl) 2-sulfanylacetate (PubChem CID 22408354) has the molecular formula C8H3F5O2S and a molecular weight of 258.17 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-sulfanylacetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-sulfanylacetate
PubChem CID22408354
Molecular FormulaC8H3F5O2S
Molecular Weight258.17 g/mol
Exact Mass257.98
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-sulfanylacetate
SMILESO=C(CS)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H3F5O2S/c9-3-4(10)6(12)8(7(13)5(3)11)15-2(14)1-16/h16H,1H2
InChIKeySGWCCVDICFWVFB-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 52.22
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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Related Compounds

Perfluorophenyl acetate
CID 87968
Pentafluorophenyl Trifluoroacetate
CID 4327891
(2,3,4,5,6-Pentafluorophenyl) prop-2-enoate
CID 2775973
S-Acetylthioglycolic acid pentafluorophenyl ester
CID 3569623
2,3,5,6-Tetrafluorophenyl trifluoroacetate
CID 15334258
Propanoic acid, 3-mercapto-, pentafluorophenyl ester
CID 11254277
3-(3-Mercaptopropionylsulfanyl)-propionic acid pentafluorophenyl ester
CID 11394295
(2,3,4,5,6-Pentafluorophenyl) prop-2-ynoate
CID 15153232
Pentafluorophenyl 2-chloroacetate
CID 54594019
Butanoic acid, pentafluorophenyl ester
CID 11482196
Tetrafluorophenyl trifluoroacetate
CID 21880727
2,3,4,5,6-Pentafluorophenyl 2-bromoacetate
CID 85991823

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-sulfanylacetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-sulfanylacetate (CID 22408354) is (2,3,4,5,6-pentafluorophenyl) 2-sulfanylacetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-sulfanylacetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-sulfanylacetate is O=C(CS)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-sulfanylacetate?
The InChIKey is SGWCCVDICFWVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5O2S/c9-3-4(10)6(12)8(7(13)5(3)11)15-2(14)1-16/h16H,1H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-sulfanylacetate?
(2,3,4,5,6-pentafluorophenyl) 2-sulfanylacetate has a molecular weight of 258.17 g/mol, XLogP of 2.22, 2 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) 2-sulfanylacetate is sourced from PubChem (CID 22408354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).