methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate

C7H5F9O4S — CID 53386603

IUPACmethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F9O4S/c1-20-3(17)2-21(18,19)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H2,1H3
InChIKeyVFIBJTDYUAOQLG-UHFFFAOYSA-N
MW356.16 g/mol
LogP2.00
Rot. Bonds5

About methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate

methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate (PubChem CID 53386603) has the molecular formula C7H5F9O4S and a molecular weight of 356.16 g/mol. Its IUPAC name is methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate
PubChem CID53386603
Molecular FormulaC7H5F9O4S
Molecular Weight356.16 g/mol
Exact Mass355.98
IUPAC Namemethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F9O4S/c1-20-3(17)2-21(18,19)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H2,1H3
InChIKeyVFIBJTDYUAOQLG-UHFFFAOYSA-N
XLogP2.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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methyl 3-(trifluoromethylsulfonyl)propanoate
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methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
CID 46945110
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid
CID 171930141
2-methoxy-2-oxoethanesulfonate
CID 86306875
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
methyl 2-(methylideneamino)sulfonylacetate
CID 159429249
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl acetate
CID 129294908
2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N-methylsulfonylacetamide
CID 163668861
ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate
CID 141495128
1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane
CID 59440478

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate?
The IUPAC name of methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate (CID 53386603) is methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate.
What is the SMILES notation for methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate?
The canonical SMILES for methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate is COC(=O)CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate?
The InChIKey is VFIBJTDYUAOQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F9O4S/c1-20-3(17)2-21(18,19)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H2,1H3.
What are the key properties of methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate?
methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate has a molecular weight of 356.16 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate is sourced from PubChem (CID 53386603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).