2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate

C10H16F2NO6S- — CID 59503223

IUPAC2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC(C)(C)C(=O)OCCNC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H17F2NO6S/c1-4-9(2,3)8(15)19-6-5-13-7(14)10(11,12)20(16,17)18/h4-6H2,1-3H3,(H,13,14)(H,16,17,18)/p-1
InChIKeyWCKFMAODIASHQH-UHFFFAOYSA-M
MW316.30 g/mol
LogP0.22
Rot. Bonds7

About 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate

2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 59503223) has the molecular formula C10H16F2NO6S- and a molecular weight of 316.30 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID59503223
Molecular FormulaC10H16F2NO6S-
Molecular Weight316.30 g/mol
Exact Mass316.07
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC(C)(C)C(=O)OCCNC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H17F2NO6S/c1-4-9(2,3)8(15)19-6-5-13-7(14)10(11,12)20(16,17)18/h4-6H2,1-3H3,(H,13,14)(H,16,17,18)/p-1
InChIKeyWCKFMAODIASHQH-UHFFFAOYSA-M
XLogP0.22
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate
CID 21020860
2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate
CID 129309167
2-[[2,2-difluoro-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate
CID 171927267
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
2-[[2-[(E)-[cyano-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate
CID 129309166
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
CID 91582166
sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate
CID 58836326
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;methanesulfonate
CID 91442841

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate (CID 59503223) is 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate is CCC(C)(C)C(=O)OCCNC(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is WCKFMAODIASHQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17F2NO6S/c1-4-9(2,3)8(15)19-6-5-13-7(14)10(11,12)20(16,17)18/h4-6H2,1-3H3,(H,13,14)(H,16,17,18)/p-1.
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 316.30 g/mol, XLogP of 0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 59503223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).