S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate

C17H14F3NO5S2 — CID 11604452

IUPACS-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO5S2/c1-11(22)27-10-16(23)12-2-8-15(9-3-12)28(24,25)21-13-4-6-14(7-5-13)26-17(18,19)20/h2-9,21H,10H2,1H3
InChIKeyBKMWKPSIAMDBIH-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.85
Rot. Bonds7

About S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate

S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate (PubChem CID 11604452) has the molecular formula C17H14F3NO5S2 and a molecular weight of 433.43 g/mol. Its IUPAC name is S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate
PubChem CID11604452
Molecular FormulaC17H14F3NO5S2
Molecular Weight433.43 g/mol
Exact Mass433.03
IUPAC NameS-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO5S2/c1-11(22)27-10-16(23)12-2-8-15(9-3-12)28(24,25)21-13-4-6-14(7-5-13)26-17(18,19)20/h2-9,21H,10H2,1H3
InChIKeyBKMWKPSIAMDBIH-UHFFFAOYSA-N
XLogP3.85
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate (CID 11604452) is S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate?
The InChIKey is BKMWKPSIAMDBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO5S2/c1-11(22)27-10-16(23)12-2-8-15(9-3-12)28(24,25)21-13-4-6-14(7-5-13)26-17(18,19)20/h2-9,21H,10H2,1H3.
What are the key properties of S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate?
S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate has a molecular weight of 433.43 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]ethyl] ethanethioate is sourced from PubChem (CID 11604452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).