2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid

C13H21NO5S — CID 175295342

IUPAC2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid
SMILESC=CCc1ccccc1S(=O)(=O)O.OCCNCCO
InChIInChI=1S/C9H10O3S.C4H11NO2/c1-2-5-8-6-3-4-7-9(8)13(10,11)12;6-3-1-5-2-4-7/h2-4,6-7H,1,5H2,(H,10,11,12);5-7H,1-4H2
InChIKeyUQKDKINTMAYPMP-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.22
Rot. Bonds7

About 2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid

2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid (PubChem CID 175295342) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid
PubChem CID175295342
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid
SMILESC=CCc1ccccc1S(=O)(=O)O.OCCNCCO
InChIInChI=1S/C9H10O3S.C4H11NO2/c1-2-5-8-6-3-4-7-9(8)13(10,11)12;6-3-1-5-2-4-7/h2-4,6-7H,1,5H2,(H,10,11,12);5-7H,1-4H2
InChIKeyUQKDKINTMAYPMP-UHFFFAOYSA-N
XLogP0.22
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid?
The IUPAC name of 2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid (CID 175295342) is 2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid.
What is the SMILES notation for 2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid?
The canonical SMILES for 2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid is C=CCc1ccccc1S(=O)(=O)O.OCCNCCO.
What is the InChIKey of 2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid?
The InChIKey is UQKDKINTMAYPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S.C4H11NO2/c1-2-5-8-6-3-4-7-9(8)13(10,11)12;6-3-1-5-2-4-7/h2-4,6-7H,1,5H2,(H,10,11,12);5-7H,1-4H2.
What are the key properties of 2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid?
2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid has a molecular weight of 303.38 g/mol, XLogP of 0.22, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)ethanol;2-prop-2-enylbenzenesulfonic acid is sourced from PubChem (CID 175295342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).