sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate

C9H16NNaO6S — CID 21020860

IUPACsodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate
SMILESCCC(C)(C)C(=O)OCCNC(=O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H17NO6S.Na/c1-4-9(2,3)7(11)16-6-5-10-8(12)17(13,14)15;/h4-6H2,1-3H3,(H,10,12)(H,13,14,15);/q;+1/p-1
InChIKeyIQUNSYAWRHOBPU-UHFFFAOYSA-M
MW289.29 g/mol
LogP-2.78
Rot. Bonds5

About sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate

sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate (PubChem CID 21020860) has the molecular formula C9H16NNaO6S and a molecular weight of 289.29 g/mol. Its IUPAC name is sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate.

Molecular Properties

Compound Namesodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate
PubChem CID21020860
Molecular FormulaC9H16NNaO6S
Molecular Weight289.29 g/mol
Exact Mass289.06
IUPAC Namesodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate
SMILESCCC(C)(C)C(=O)OCCNC(=O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H17NO6S.Na/c1-4-9(2,3)7(11)16-6-5-10-8(12)17(13,14)15;/h4-6H2,1-3H3,(H,10,12)(H,13,14,15);/q;+1/p-1
InChIKeyIQUNSYAWRHOBPU-UHFFFAOYSA-M
XLogP-2.78
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-2.78
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 59503223
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate
CID 58836326
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
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
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
CID 58836329
2-methylsulfonylethyl 2,2-dimethylbutanoate
CID 118346136
2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
CID 91582166
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963

Frequently Asked Questions

What is the IUPAC name of sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate?
The IUPAC name of sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate (CID 21020860) is sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate.
What is the SMILES notation for sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate?
The canonical SMILES for sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate is CCC(C)(C)C(=O)OCCNC(=O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate?
The InChIKey is IQUNSYAWRHOBPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17NO6S.Na/c1-4-9(2,3)7(11)16-6-5-10-8(12)17(13,14)15;/h4-6H2,1-3H3,(H,10,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate?
sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate has a molecular weight of 289.29 g/mol, XLogP of -2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate is sourced from PubChem (CID 21020860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).