2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate

C15H25O17S3-3 — CID 167622860

IUPAC2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate
SMILESCCC(=O)COC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOCOC(=O)CS(=O)(=O)[O-]
InChIInChI=1S/C6H10O6S.C5H10O6S.C4H8O5S/c1-2-5(7)3-12-6(8)4-13(9,10)11;1-2-10-4-11-5(6)3-12(7,8)9;1-2-9-4(5)3-10(6,7)8/h2-4H2,1H3,(H,9,10,11);2-4H2,1H3,(H,7,8,9);2-3H2,1H3,(H,6,7,8)/p-3
InChIKeyMRMMAMUFSATREO-UHFFFAOYSA-K
MW573.55 g/mol
LogP-2.78
Rot. Bonds13

About 2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate

2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate (PubChem CID 167622860) has the molecular formula C15H25O17S3-3 and a molecular weight of 573.55 g/mol. Its IUPAC name is 2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate.

Molecular Properties

Compound Name2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate
PubChem CID167622860
Molecular FormulaC15H25O17S3-3
Molecular Weight573.55 g/mol
Exact Mass573.03
IUPAC Name2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate
SMILESCCC(=O)COC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOCOC(=O)CS(=O)(=O)[O-]
InChIInChI=1S/C6H10O6S.C5H10O6S.C4H8O5S/c1-2-5(7)3-12-6(8)4-13(9,10)11;1-2-10-4-11-5(6)3-12(7,8)9;1-2-9-4(5)3-10(6,7)8/h2-4H2,1H3,(H,9,10,11);2-4H2,1H3,(H,7,8,9);2-3H2,1H3,(H,6,7,8)/p-3
InChIKeyMRMMAMUFSATREO-UHFFFAOYSA-K
XLogP-2.78
TPSA276.80 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 5-2.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bicyclo[2.2.1]heptane;ethane;2-ethoxy-2-oxoethanesulfonate
CID 91589235
2-(2-ethoxyethoxy)-2-oxoethanesulfonate;prop-2-enylazanium
CID 91332936
ethyl 2-sulfamoylacetate;hydrochloride
CID 141070961
2-methoxy-2-oxoethanesulfonate
CID 86306875
(2-ethoxy-2-oxoethyl) propanoate
CID 13301802
ethoxyethane;bis(ethyl 2-ethoxyacetate)
CID 160643191
1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate
CID 139903608
ethyl 2-cyclopropylsulfonylacetate
CID 56604727
ethyl propanoate;methanesulfonic acid
CID 159764839
ethyl 2-propylsulfonylacetate
CID 21245347
benzene;ethyl 2-ethoxyacetate
CID 174867683
sodium 5-ethoxy-5-oxopentane-1-sulfonate
CID 23703548

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate?
The IUPAC name of 2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate (CID 167622860) is 2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate.
What is the SMILES notation for 2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate?
The canonical SMILES for 2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate is CCC(=O)COC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].CCOCOC(=O)CS(=O)(=O)[O-].
What is the InChIKey of 2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate?
The InChIKey is MRMMAMUFSATREO-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H10O6S.C5H10O6S.C4H8O5S/c1-2-5(7)3-12-6(8)4-13(9,10)11;1-2-10-4-11-5(6)3-12(7,8)9;1-2-9-4(5)3-10(6,7)8/h2-4H2,1H3,(H,9,10,11);2-4H2,1H3,(H,7,8,9);2-3H2,1H3,(H,6,7,8)/p-3.
What are the key properties of 2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate?
2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate has a molecular weight of 573.55 g/mol, XLogP of -2.78, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethoxy)-2-oxoethanesulfonate;2-ethoxy-2-oxoethanesulfonate;2-oxo-2-(2-oxobutoxy)ethanesulfonate is sourced from PubChem (CID 167622860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).