2-(diethylamino)-1-hydroxyethanesulfonic acid

C6H15NO4S — CID 90014017

IUPAC2-(diethylamino)-1-hydroxyethanesulfonic acid
SMILESCCN(CC)CC(O)S(=O)(=O)O
InChIInChI=1S/C6H15NO4S/c1-3-7(4-2)5-6(8)12(9,10)11/h6,8H,3-5H2,1-2H3,(H,9,10,11)
InChIKeyAQHAQXOBZGIEED-UHFFFAOYSA-N
MW197.26 g/mol
LogP-0.47
Rot. Bonds5

About 2-(diethylamino)-1-hydroxyethanesulfonic acid

2-(diethylamino)-1-hydroxyethanesulfonic acid (PubChem CID 90014017) has the molecular formula C6H15NO4S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-(diethylamino)-1-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-(diethylamino)-1-hydroxyethanesulfonic acid
PubChem CID90014017
Molecular FormulaC6H15NO4S
Molecular Weight197.26 g/mol
Exact Mass197.07
IUPAC Name2-(diethylamino)-1-hydroxyethanesulfonic acid
SMILESCCN(CC)CC(O)S(=O)(=O)O
InChIInChI=1S/C6H15NO4S/c1-3-7(4-2)5-6(8)12(9,10)11/h6,8H,3-5H2,1-2H3,(H,9,10,11)
InChIKeyAQHAQXOBZGIEED-UHFFFAOYSA-N
XLogP-0.47
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dihydroxyamino)-1-hydroxyethanesulfonic acid
CID 138503474
tetradecakis(N,N-diethylethanamine);sulfuric acid
CID 173427805
N,N-diethylethanamine;ethanesulfonic acid
CID 86151336
2-(diethylamino)ethane-1,1-diol;hydrobromide
CID 175089044
sodium;N,N-diethylethanamine;hydride;sulfuric acid
CID 175161675
N,N-diethylethanamine;methanesulfonic acid;hydrochloride
CID 87836130
1-hydroxypentane-1-sulfonic acid
CID 3016389
potassium N-[3-(diethylamino)-2-hydroxypropyl]-N-methylsulfamate
CID 23684915
N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid
CID 175446284
5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid
CID 174880943
3-(diethylamino)-2-methylpropan-1-ol
CID 159908880
1-hydroxyoctane-1-sulfonic acid
CID 22365526

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-hydroxyethanesulfonic acid?
The IUPAC name of 2-(diethylamino)-1-hydroxyethanesulfonic acid (CID 90014017) is 2-(diethylamino)-1-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-(diethylamino)-1-hydroxyethanesulfonic acid?
The canonical SMILES for 2-(diethylamino)-1-hydroxyethanesulfonic acid is CCN(CC)CC(O)S(=O)(=O)O.
What is the InChIKey of 2-(diethylamino)-1-hydroxyethanesulfonic acid?
The InChIKey is AQHAQXOBZGIEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO4S/c1-3-7(4-2)5-6(8)12(9,10)11/h6,8H,3-5H2,1-2H3,(H,9,10,11).
What are the key properties of 2-(diethylamino)-1-hydroxyethanesulfonic acid?
2-(diethylamino)-1-hydroxyethanesulfonic acid has a molecular weight of 197.26 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-hydroxyethanesulfonic acid is sourced from PubChem (CID 90014017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).