methyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate

C12H19F3O5S — CID 107776781

IUPACmethyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3O5S/c1-19-10(16)7-11(3-4-11)9-21(17,18)6-2-5-20-8-12(13,14)15/h2-9H2,1H3
InChIKeyGVMLQUOUWRQFBZ-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.71
Rot. Bonds9

About methyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate

methyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate (PubChem CID 107776781) has the molecular formula C12H19F3O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is methyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate
PubChem CID107776781
Molecular FormulaC12H19F3O5S
Molecular Weight332.34 g/mol
Exact Mass332.09
IUPAC Namemethyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3O5S/c1-19-10(16)7-11(3-4-11)9-21(17,18)6-2-5-20-8-12(13,14)15/h2-9H2,1H3
InChIKeyGVMLQUOUWRQFBZ-UHFFFAOYSA-N
XLogP1.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5-Bis(trifluoromethylsulfonyl)pentyl 2,2-dimethylbutanoate
CID 89707036
Ethyl 1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylate
CID 146442115
[1,1-Dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2,2-dimethylbutanoate
CID 166570785
[1,1-Dioxo-4-(trifluoromethyl)thian-4-yl]methyl 2-methylbutanoate
CID 166570829
Methyl 3,3-difluoro-2,2,4-trimethyl-4-methylsulfonylpentanoate
CID 169922758
2-[1-[2-(2,2,2-Trifluoroethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
CID 65441338
2-[1-[2-(2,2,2-Trifluoroethoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid
CID 65442549
2-[1-[3-(2,2,2-Trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetic acid
CID 65443919
2-[1-[3-(2,2,2-Trifluoroethoxy)propylsulfinylmethyl]cyclopropyl]acetic acid
CID 65444350
2-[1-[2-(Trifluoromethoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid
CID 65805257
2-[1-[2-(Trifluoromethoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
CID 65805634
Methyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate
CID 84805323

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate (CID 107776781) is methyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)CCCOCC(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate?
The InChIKey is GVMLQUOUWRQFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O5S/c1-19-10(16)7-11(3-4-11)9-21(17,18)6-2-5-20-8-12(13,14)15/h2-9H2,1H3.
What are the key properties of methyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate has a molecular weight of 332.34 g/mol, XLogP of 1.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(2,2,2-trifluoroethoxy)propylsulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).