ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate

C14H15F3O4S — CID 67047373

IUPACethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O4S/c1-3-21-12(18)11-8-13(11,2)9-4-6-10(7-5-9)22(19,20)14(15,16)17/h4-7,11H,3,8H2,1-2H3
InChIKeyGAYBAIHEDXPLEB-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.82
Rot. Bonds4

About ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate

ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 67047373) has the molecular formula C14H15F3O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate
PubChem CID67047373
Molecular FormulaC14H15F3O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Nameethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O4S/c1-3-21-12(18)11-8-13(11,2)9-4-6-10(7-5-9)22(19,20)14(15,16)17/h4-7,11H,3,8H2,1-2H3
InChIKeyGAYBAIHEDXPLEB-UHFFFAOYSA-N
XLogP2.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate (CID 67047373) is ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is GAYBAIHEDXPLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4S/c1-3-21-12(18)11-8-13(11,2)9-4-6-10(7-5-9)22(19,20)14(15,16)17/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate?
ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 336.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67047373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).