2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate

C5H13NO5S — CID 163896631

IUPAC2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate
SMILESCC(O)C(N)S(=O)(=O)OCCO
InChIInChI=1S/C5H13NO5S/c1-4(8)5(6)12(9,10)11-3-2-7/h4-5,7-8H,2-3,6H2,1H3
InChIKeyQGFBBDHULBERMH-UHFFFAOYSA-N
MW199.23 g/mol
LogP-2.01
Rot. Bonds5

About 2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate

2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate (PubChem CID 163896631) has the molecular formula C5H13NO5S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate
PubChem CID163896631
Molecular FormulaC5H13NO5S
Molecular Weight199.23 g/mol
Exact Mass199.05
IUPAC Name2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate
SMILESCC(O)C(N)S(=O)(=O)OCCO
InChIInChI=1S/C5H13NO5S/c1-4(8)5(6)12(9,10)11-3-2-7/h4-5,7-8H,2-3,6H2,1H3
InChIKeyQGFBBDHULBERMH-UHFFFAOYSA-N
XLogP-2.01
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2-sulfosulfonyloxyethane
CID 150256319
2-hydroxyethyl (2R)-2-hydroxypropanoate
CID 14273570
azane;2-hydroxyethyl methyl sulfate
CID 87122976
(2R)-3-aminobutan-2-ol
CID 141331265
(2S)-3-aminobutan-2-ol
CID 90804830
sodium;hydride;2-hydroxyethyl (2S)-2-aminopropanoate
CID 174523367
2-(3-aminobutan-2-yloxy)ethanol
CID 142952551
hydron;2-hydroxyethyl sulfate
CID 173263896
2-(2-hydroxyethoxy)propane-1,1-diol
CID 159544993
azane;methyl 4-hydroxybutane-2-sulfonate
CID 174689205
2-hydroxyethyl acetate;propane-1,2-diol
CID 158780453
2-hydroxyethyl sulfanyl sulfate
CID 155762422

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate?
The IUPAC name of 2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate (CID 163896631) is 2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate is CC(O)C(N)S(=O)(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate?
The InChIKey is QGFBBDHULBERMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO5S/c1-4(8)5(6)12(9,10)11-3-2-7/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate?
2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate has a molecular weight of 199.23 g/mol, XLogP of -2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 1-amino-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 163896631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).