methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate

C18H18ClF3O7S — CID 170420766

IUPACmethyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CC=C(OS(=O)(=O)C(F)(F)F)CC1)O2
InChIInChI=1S/C18H18ClF3O7S/c1-9-12(16(23)26-3)8-13(19)15-14(9)27-17(2,28-15)10-4-6-11(7-5-10)29-30(24,25)18(20,21)22/h6,8,10H,4-5,7H2,1-3H3
InChIKeySZROLLWSMXADSA-UHFFFAOYSA-N
MW470.85 g/mol
LogP4.47
Rot. Bonds4

About methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate

methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate (PubChem CID 170420766) has the molecular formula C18H18ClF3O7S and a molecular weight of 470.85 g/mol. Its IUPAC name is methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate
PubChem CID170420766
Molecular FormulaC18H18ClF3O7S
Molecular Weight470.85 g/mol
Exact Mass470.04
IUPAC Namemethyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CC=C(OS(=O)(=O)C(F)(F)F)CC1)O2
InChIInChI=1S/C18H18ClF3O7S/c1-9-12(16(23)26-3)8-13(19)15-14(9)27-17(2,28-15)10-4-6-11(7-5-10)29-30(24,25)18(20,21)22/h6,8,10H,4-5,7H2,1-3H3
InChIKeySZROLLWSMXADSA-UHFFFAOYSA-N
XLogP4.47
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.85
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate
CID 166743816
methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 146192972
methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 126682972
methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate
CID 170420764
methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 156852144
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride
CID 162436381
methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate
CID 126481845
methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate
CID 126481995
4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 158756842
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;methanesulfonic acid
CID 126481889

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate (CID 170420766) is methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CC=C(OS(=O)(=O)C(F)(F)F)CC1)O2.
What is the InChIKey of methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is SZROLLWSMXADSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3O7S/c1-9-12(16(23)26-3)8-13(19)15-14(9)27-17(2,28-15)10-4-6-11(7-5-10)29-30(24,25)18(20,21)22/h6,8,10H,4-5,7H2,1-3H3.
What are the key properties of methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate?
methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 470.85 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 170420766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).