2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid

C4H9NO6S — CID 174521915

IUPAC2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid
SMILESNCCOC(=O)C(O)S(=O)(=O)O
InChIInChI=1S/C4H9NO6S/c5-1-2-11-3(6)4(7)12(8,9)10/h4,7H,1-2,5H2,(H,8,9,10)
InChIKeyKACGCUHDHJMZHD-UHFFFAOYSA-N
MW199.18 g/mol
LogP-2.31
Rot. Bonds4

About 2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid

2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid (PubChem CID 174521915) has the molecular formula C4H9NO6S and a molecular weight of 199.18 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid
PubChem CID174521915
Molecular FormulaC4H9NO6S
Molecular Weight199.18 g/mol
Exact Mass199.02
IUPAC Name2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid
SMILESNCCOC(=O)C(O)S(=O)(=O)O
InChIInChI=1S/C4H9NO6S/c5-1-2-11-3(6)4(7)12(8,9)10/h4,7H,1-2,5H2,(H,8,9,10)
InChIKeyKACGCUHDHJMZHD-UHFFFAOYSA-N
XLogP-2.31
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 5-2.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid
CID 151419203
1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid
CID 175450587
1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane
CID 174399118
1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene
CID 174451226
2-amino-1-hydroxy-2-oxoethanesulfonic acid
CID 57315808
azane;ethane-1,2-diamine;sulfuric acid
CID 175425988
2-aminoethyl 2,3-diaminobutanoate
CID 123886394
2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate
CID 87421564
2-aminoethyl 2-methylprop-2-enoate;methanesulfonic acid
CID 135283326
ethane-1,2-diamine;methanesulfonic acid
CID 161046577
azane;ethane-1,2-diamine;palladium;sulfuric acid
CID 175400148
bis(2-aminoethyl) butanedioate
CID 12073124

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid?
The IUPAC name of 2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid (CID 174521915) is 2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid is NCCOC(=O)C(O)S(=O)(=O)O.
What is the InChIKey of 2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid?
The InChIKey is KACGCUHDHJMZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO6S/c5-1-2-11-3(6)4(7)12(8,9)10/h4,7H,1-2,5H2,(H,8,9,10).
What are the key properties of 2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid?
2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid has a molecular weight of 199.18 g/mol, XLogP of -2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 174521915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).