methyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate

C11H14F3NO4S — CID 107778681

IUPACmethyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CC(C#N)C(F)(F)F)CC1
InChIInChI=1S/C11H14F3NO4S/c1-19-9(16)4-10(2-3-10)7-20(17,18)6-8(5-15)11(12,13)14/h8H,2-4,6-7H2,1H3
InChIKeyUUNNUVYEKGEYAR-UHFFFAOYSA-N
MW313.30 g/mol
LogP1.45
Rot. Bonds6

About methyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate

methyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate (PubChem CID 107778681) has the molecular formula C11H14F3NO4S and a molecular weight of 313.30 g/mol. Its IUPAC name is methyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate
PubChem CID107778681
Molecular FormulaC11H14F3NO4S
Molecular Weight313.30 g/mol
Exact Mass313.06
IUPAC Namemethyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)CC(C#N)C(F)(F)F)CC1
InChIInChI=1S/C11H14F3NO4S/c1-19-9(16)4-10(2-3-10)7-20(17,18)6-8(5-15)11(12,13)14/h8H,2-4,6-7H2,1H3
InChIKeyUUNNUVYEKGEYAR-UHFFFAOYSA-N
XLogP1.45
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate (CID 107778681) is methyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)CC(C#N)C(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate?
The InChIKey is UUNNUVYEKGEYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4S/c1-19-9(16)4-10(2-3-10)7-20(17,18)6-8(5-15)11(12,13)14/h8H,2-4,6-7H2,1H3.
What are the key properties of methyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate has a molecular weight of 313.30 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-cyano-3,3,3-trifluoropropyl)sulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).