S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

C16H14FNO4S2 — CID 11501517

IUPACS-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H14FNO4S2/c1-11(19)23-10-16(20)12-5-7-14(8-6-12)18-24(21,22)15-4-2-3-13(17)9-15/h2-9,18H,10H2,1H3
InChIKeyTZBIMHMNYWFYDL-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.09
Rot. Bonds6

About S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11501517) has the molecular formula C16H14FNO4S2 and a molecular weight of 367.42 g/mol. Its IUPAC name is S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
PubChem CID11501517
Molecular FormulaC16H14FNO4S2
Molecular Weight367.42 g/mol
Exact Mass367.03
IUPAC NameS-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H14FNO4S2/c1-11(19)23-10-16(20)12-5-7-14(8-6-12)18-24(21,22)15-4-2-3-13(17)9-15/h2-9,18H,10H2,1H3
InChIKeyTZBIMHMNYWFYDL-UHFFFAOYSA-N
XLogP3.09
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (CID 11501517) is S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1.
What is the InChIKey of S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is TZBIMHMNYWFYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S2/c1-11(19)23-10-16(20)12-5-7-14(8-6-12)18-24(21,22)15-4-2-3-13(17)9-15/h2-9,18H,10H2,1H3.
What are the key properties of S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 367.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11501517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).