methyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate

C11H18F3NO5S — CID 83048304

IUPACmethyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)CCCC(F)(F)F)CCO1
InChIInChI=1S/C11H18F3NO5S/c1-19-10(16)7-9-8-15(4-5-20-9)21(17,18)6-2-3-11(12,13)14/h9H,2-8H2,1H3
InChIKeyZXQHCNLGCIHOFE-UHFFFAOYSA-N
MW333.33 g/mol
LogP0.92
Rot. Bonds6

About methyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate

methyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate (PubChem CID 83048304) has the molecular formula C11H18F3NO5S and a molecular weight of 333.33 g/mol. Its IUPAC name is methyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate
PubChem CID83048304
Molecular FormulaC11H18F3NO5S
Molecular Weight333.33 g/mol
Exact Mass333.09
IUPAC Namemethyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)CCCC(F)(F)F)CCO1
InChIInChI=1S/C11H18F3NO5S/c1-19-10(16)7-9-8-15(4-5-20-9)21(17,18)6-2-3-11(12,13)14/h9H,2-8H2,1H3
InChIKeyZXQHCNLGCIHOFE-UHFFFAOYSA-N
XLogP0.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate (CID 83048304) is methyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate is COC(=O)CC1CN(S(=O)(=O)CCCC(F)(F)F)CCO1.
What is the InChIKey of methyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate?
The InChIKey is ZXQHCNLGCIHOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO5S/c1-19-10(16)7-9-8-15(4-5-20-9)21(17,18)6-2-3-11(12,13)14/h9H,2-8H2,1H3.
What are the key properties of methyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate?
methyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate has a molecular weight of 333.33 g/mol, XLogP of 0.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate is sourced from PubChem (CID 83048304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).