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

C8H7F9O4S — CID 11068643

IUPACethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate
SMILESCCOC(=O)CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F9O4S/c1-2-21-4(18)3-22(19,20)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-3H2,1H3
InChIKeyXROHYIPGSYETHB-UHFFFAOYSA-N
MW370.19 g/mol
LogP2.39
Rot. Bonds6

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

ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate (PubChem CID 11068643) has the molecular formula C8H7F9O4S and a molecular weight of 370.19 g/mol. Its IUPAC name is ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate
PubChem CID11068643
Molecular FormulaC8H7F9O4S
Molecular Weight370.19 g/mol
Exact Mass369.99
IUPAC Nameethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate
SMILESCCOC(=O)CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F9O4S/c1-2-21-4(18)3-22(19,20)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-3H2,1H3
InChIKeyXROHYIPGSYETHB-UHFFFAOYSA-N
XLogP2.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate?
The IUPAC name of ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate (CID 11068643) is ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate.
What is the SMILES notation for ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate?
The canonical SMILES for ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate is CCOC(=O)CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate?
The InChIKey is XROHYIPGSYETHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F9O4S/c1-2-21-4(18)3-22(19,20)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-3H2,1H3.
What are the key properties of ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate?
ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate has a molecular weight of 370.19 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate is sourced from PubChem (CID 11068643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).