(2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate

C9H6F4O2S — CID 59031857

IUPAC(2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate
SMILESO=C(CCS)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9H6F4O2S/c10-4-3-5(11)8(13)9(7(4)12)15-6(14)1-2-16/h3,16H,1-2H2
InChIKeyFYOHNSUWRXDZDD-UHFFFAOYSA-N
MW254.20 g/mol
LogP2.47
Rot. Bonds3

About (2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate

(2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate (PubChem CID 59031857) has the molecular formula C9H6F4O2S and a molecular weight of 254.20 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate
PubChem CID59031857
Molecular FormulaC9H6F4O2S
Molecular Weight254.20 g/mol
Exact Mass254.00
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate
SMILESO=C(CCS)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9H6F4O2S/c10-4-3-5(11)8(13)9(7(4)12)15-6(14)1-2-16/h3,16H,1-2H2
InChIKeyFYOHNSUWRXDZDD-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate
CID 163414735
(2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate
CID 154972317
(2,3,5,6-tetrafluorophenyl) 2-azidoacetate
CID 155414947
(2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate
CID 121327582
(2-fluorophenyl) 3-sulfanylpropanoate
CID 86052202
(2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate
CID 166148966
(2,3,5,6-tetrafluorophenyl) N-methylcarbamate
CID 155696614
2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride
CID 165004296
(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22598993
(2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate
CID 165406958
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155906789
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate (CID 59031857) is (2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate is O=C(CCS)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate?
The InChIKey is FYOHNSUWRXDZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O2S/c10-4-3-5(11)8(13)9(7(4)12)15-6(14)1-2-16/h3,16H,1-2H2.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate?
(2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate has a molecular weight of 254.20 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate is sourced from PubChem (CID 59031857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).