methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate

C10H16F3NO5S — CID 83058661

IUPACmethyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)CCCC(F)(F)F)CCO1
InChIInChI=1S/C10H16F3NO5S/c1-18-9(15)8-7-14(4-5-19-8)20(16,17)6-2-3-10(11,12)13/h8H,2-7H2,1H3
InChIKeyPPOBRCOUNJRMTD-UHFFFAOYSA-N
MW319.30 g/mol
LogP0.53
Rot. Bonds5

About methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate

methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate (PubChem CID 83058661) has the molecular formula C10H16F3NO5S and a molecular weight of 319.30 g/mol. Its IUPAC name is methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate
PubChem CID83058661
Molecular FormulaC10H16F3NO5S
Molecular Weight319.30 g/mol
Exact Mass319.07
IUPAC Namemethyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)CCCC(F)(F)F)CCO1
InChIInChI=1S/C10H16F3NO5S/c1-18-9(15)8-7-14(4-5-19-8)20(16,17)6-2-3-10(11,12)13/h8H,2-7H2,1H3
InChIKeyPPOBRCOUNJRMTD-UHFFFAOYSA-N
XLogP0.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-butylsulfonylmorpholine-2-carboxylate
CID 78927085
4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid
CID 83067729
methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate
CID 113235493
methyl 4-(2-methoxy-2-oxoethyl)sulfonylmorpholine-2-carboxylate
CID 78996026
2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetic acid
CID 83067807
methyl 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate
CID 83058106
methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate
CID 79675025
methyl 4-(2-pyridin-2-ylethylsulfonyl)morpholine-2-carboxylate
CID 78926034
methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate
CID 79680830
methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate
CID 83058935
2-O-methyl 4-O-(2,2,2-trifluoroethyl) morpholine-2,4-dicarboxylate
CID 78927150
methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate
CID 115536259

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate?
The IUPAC name of methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate (CID 83058661) is methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate?
The canonical SMILES for methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate is COC(=O)C1CN(S(=O)(=O)CCCC(F)(F)F)CCO1.
What is the InChIKey of methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate?
The InChIKey is PPOBRCOUNJRMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO5S/c1-18-9(15)8-7-14(4-5-19-8)20(16,17)6-2-3-10(11,12)13/h8H,2-7H2,1H3.
What are the key properties of methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate?
methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate has a molecular weight of 319.30 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate is sourced from PubChem (CID 83058661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).