ethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate

C15H16F3NO4S — CID 11566725

IUPACethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C15H16F3NO4S/c1-2-23-15(20)9-5-3-4-6-14(9)24(21,22)19-13-8-11(17)10(16)7-12(13)18/h5,7-8,14,19H,2-4,6H2,1H3
InChIKeyTWYGKUPLZKSOHO-UHFFFAOYSA-N
MW363.36 g/mol
LogP2.89
Rot. Bonds5

About ethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate

ethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate (PubChem CID 11566725) has the molecular formula C15H16F3NO4S and a molecular weight of 363.36 g/mol. Its IUPAC name is ethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
PubChem CID11566725
Molecular FormulaC15H16F3NO4S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Nameethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C15H16F3NO4S/c1-2-23-15(20)9-5-3-4-6-14(9)24(21,22)19-13-8-11(17)10(16)7-12(13)18/h5,7-8,14,19H,2-4,6H2,1H3
InChIKeyTWYGKUPLZKSOHO-UHFFFAOYSA-N
XLogP2.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate (CID 11566725) is ethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)Nc1cc(F)c(F)cc1F.
What is the InChIKey of ethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The InChIKey is TWYGKUPLZKSOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4S/c1-2-23-15(20)9-5-3-4-6-14(9)24(21,22)19-13-8-11(17)10(16)7-12(13)18/h5,7-8,14,19H,2-4,6H2,1H3.
What are the key properties of ethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
ethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate has a molecular weight of 363.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2,4,5-trifluorophenyl)sulfamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 11566725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).