2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate

C13H23NO5S — CID 91080458

IUPAC2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1.NCCOCCO
InChIInChI=1S/C9H12O3S.C4H11NO2/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;5-1-3-7-4-2-6/h4-7H,3H2,1-2H3;6H,1-5H2
InChIKeyBZURKOZNMWVSLG-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.67
Rot. Bonds7

About 2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate

2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate (PubChem CID 91080458) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate
PubChem CID91080458
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1.NCCOCCO
InChIInChI=1S/C9H12O3S.C4H11NO2/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;5-1-3-7-4-2-6/h4-7H,3H2,1-2H3;6H,1-5H2
InChIKeyBZURKOZNMWVSLG-UHFFFAOYSA-N
XLogP0.67
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol
CID 146318742
2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 160779178
dichloromethane;2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 158737898
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;4-methylbenzenesulfonic acid
CID 175508150
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
bis(2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[2-[2-[2-[2-(2-trityloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 165094652
ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate
CID 175036248
ethyl 4-(hydroxymethyl)benzenesulfonate
CID 141309025

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate (CID 91080458) is 2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1.NCCOCCO.
What is the InChIKey of 2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate?
The InChIKey is BZURKOZNMWVSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C4H11NO2/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;5-1-3-7-4-2-6/h4-7H,3H2,1-2H3;6H,1-5H2.
What are the key properties of 2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate?
2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate has a molecular weight of 305.40 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 91080458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).