2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid

C13H23NO6S — CID 174886922

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid
SMILESCc1ccccc1S(=O)(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C7H8O3S.C6H15NO3/c1-6-4-2-3-5-7(6)11(8,9)10;8-4-1-7(2-5-9)3-6-10/h2-5H,1H3,(H,8,9,10);8-10H,1-6H2
InChIKeyOSMSUYYXHQXKAX-UHFFFAOYSA-N
MW321.39 g/mol
LogP-0.49
Rot. Bonds7

About 2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid

2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid (PubChem CID 174886922) has the molecular formula C13H23NO6S and a molecular weight of 321.39 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid
PubChem CID174886922
Molecular FormulaC13H23NO6S
Molecular Weight321.39 g/mol
Exact Mass321.12
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid
SMILESCc1ccccc1S(=O)(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C7H8O3S.C6H15NO3/c1-6-4-2-3-5-7(6)11(8,9)10;8-4-1-7(2-5-9)3-6-10/h2-5H,1H3,(H,8,9,10);8-10H,1-6H2
InChIKeyOSMSUYYXHQXKAX-UHFFFAOYSA-N
XLogP-0.49
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid
CID 6925
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
2-methylbenzenesulfonic acid;sulfur trioxide
CID 158380582
2-methylbenzenesulfonic acid;propane-1,2,3-triol
CID 174914041
ethane;2-methylbenzenesulfonic acid;prop-1-ene
CID 144520468
acetic acid;2-methylbenzenesulfonic acid
CID 87469588
2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
CID 173034750
acetonitrile;2-methylbenzenesulfonic acid;hydrate
CID 174793165
2-methylbenzenesulfonic acid;oxalonitrile;sulfane
CID 174812849
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid (CID 174886922) is 2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid is Cc1ccccc1S(=O)(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid?
The InChIKey is OSMSUYYXHQXKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H15NO3/c1-6-4-2-3-5-7(6)11(8,9)10;8-4-1-7(2-5-9)3-6-10/h2-5H,1H3,(H,8,9,10);8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid has a molecular weight of 321.39 g/mol, XLogP of -0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid is sourced from PubChem (CID 174886922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).