ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

C6H7F7O3S — CID 150640149

IUPACethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESCCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F7O3S/c1-2-16-17(14,15)3-4(7,8)5(9,10)6(11,12)13/h2-3H2,1H3
InChIKeyIZSQJCRBGYTVEC-UHFFFAOYSA-N
MW292.17 g/mol
LogP2.19
Rot. Bonds5

About ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (PubChem CID 150640149) has the molecular formula C6H7F7O3S and a molecular weight of 292.17 g/mol. Its IUPAC name is ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.

Molecular Properties

Compound Nameethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
PubChem CID150640149
Molecular FormulaC6H7F7O3S
Molecular Weight292.17 g/mol
Exact Mass292.00
IUPAC Nameethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESCCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F7O3S/c1-2-16-17(14,15)3-4(7,8)5(9,10)6(11,12)13/h2-3H2,1H3
InChIKeyIZSQJCRBGYTVEC-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102709
2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21103028
1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane
CID 166085431
ethyl 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-2-sulfonate
CID 134585159
ethyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 19098750
2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
CID 171922793
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl ethanesulfonate
CID 155355131
2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)ethyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate
CID 157070240
potassium 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate
CID 141492237
ethyl 2-hydroxypropane-1-sulfonate
CID 87391609
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid
CID 18945752
sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate
CID 175088182

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The IUPAC name of ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (CID 150640149) is ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.
What is the SMILES notation for ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The canonical SMILES for ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is CCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The InChIKey is IZSQJCRBGYTVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F7O3S/c1-2-16-17(14,15)3-4(7,8)5(9,10)6(11,12)13/h2-3H2,1H3.
What are the key properties of ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate has a molecular weight of 292.17 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is sourced from PubChem (CID 150640149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).