methyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate

C17H16F2O4S — CID 90877508

IUPACmethyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate
SMILESCCSC(=O)OC1=C(C(=O)OC)CC(c2ccc(F)cc2F)C=C1
InChIInChI=1S/C17H16F2O4S/c1-3-24-17(21)23-15-7-4-10(8-13(15)16(20)22-2)12-6-5-11(18)9-14(12)19/h4-7,9-10H,3,8H2,1-2H3
InChIKeyMNBJFCLZCQGVDR-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.33
Rot. Bonds4

About methyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate

methyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 90877508) has the molecular formula C17H16F2O4S and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate
PubChem CID90877508
Molecular FormulaC17H16F2O4S
Molecular Weight354.37 g/mol
Exact Mass354.07
IUPAC Namemethyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate
SMILESCCSC(=O)OC1=C(C(=O)OC)CC(c2ccc(F)cc2F)C=C1
InChIInChI=1S/C17H16F2O4S/c1-3-24-17(21)23-15-7-4-10(8-13(15)16(20)22-2)12-6-5-11(18)9-14(12)19/h4-7,9-10H,3,8H2,1-2H3
InChIKeyMNBJFCLZCQGVDR-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Fluoro-phenyl)-8-thia-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 44395805
Methyl 3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44422753
Tetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate
CID 2880857
methyl 6-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 134932587
methyl (7S)-7-(2-fluorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate
CID 134952857
Ethyl 5-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 101023580
Ethyl 6-[(2,4-difluorobenzyl)sulfanyl]-1-cyclohexene-1-carboxylate
CID 22026122
dimethyl (3R,4S)-4-fluoro-5-methylidene-3-phenylcyclohexene-1,2-dicarboxylate
CID 24753146
Methyl 2-(trifluoromethylsulfonyloxy)-4-(2,3,5-trifluorophenyl)cyclohexene-1-carboxylate
CID 57576804
Methyl 4-methyl-4-phenyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 57576831
Methyl 4-methyl-2-(trifluoromethylsulfonyloxy)-5-(2,3,5-trifluorophenyl)cyclohexene-1-carboxylate
CID 57606700
Methyl 2-(trifluoromethylsulfonyloxy)-4-(2,3,6-trifluorophenyl)cyclohexene-1-carboxylate
CID 57606705

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate (CID 90877508) is methyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate is CCSC(=O)OC1=C(C(=O)OC)CC(c2ccc(F)cc2F)C=C1.
What is the InChIKey of methyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is MNBJFCLZCQGVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O4S/c1-3-24-17(21)23-15-7-4-10(8-13(15)16(20)22-2)12-6-5-11(18)9-14(12)19/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of methyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate?
methyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,4-difluorophenyl)-2-ethylsulfanylcarbonyloxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 90877508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).