methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate

C12H17F5O4S — CID 67250583

IUPACmethyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate
SMILESCOC(=O)C(C1CCC(F)(F)CC1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C12H17F5O4S/c1-21-10(18)9(8-2-4-11(13,14)5-3-8)22(19,20)7-6-12(15,16)17/h8-9H,2-7H2,1H3
InChIKeyXYKKVRYFBMZBEY-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.72
Rot. Bonds5

About methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate

methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate (PubChem CID 67250583) has the molecular formula C12H17F5O4S and a molecular weight of 352.32 g/mol. Its IUPAC name is methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate
PubChem CID67250583
Molecular FormulaC12H17F5O4S
Molecular Weight352.32 g/mol
Exact Mass352.08
IUPAC Namemethyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate
SMILESCOC(=O)C(C1CCC(F)(F)CC1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C12H17F5O4S/c1-21-10(18)9(8-2-4-11(13,14)5-3-8)22(19,20)7-6-12(15,16)17/h8-9H,2-7H2,1H3
InChIKeyXYKKVRYFBMZBEY-UHFFFAOYSA-N
XLogP2.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate?
The IUPAC name of methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate (CID 67250583) is methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate.
What is the SMILES notation for methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate?
The canonical SMILES for methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate is COC(=O)C(C1CCC(F)(F)CC1)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate?
The InChIKey is XYKKVRYFBMZBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5O4S/c1-21-10(18)9(8-2-4-11(13,14)5-3-8)22(19,20)7-6-12(15,16)17/h8-9H,2-7H2,1H3.
What are the key properties of methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate?
methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate has a molecular weight of 352.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate is sourced from PubChem (CID 67250583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).