methyl 2-[ethyl(propyl)amino]ethanesulfonate

C8H19NO3S — CID 86089138

IUPACmethyl 2-[ethyl(propyl)amino]ethanesulfonate
SMILESCCCN(CC)CCS(=O)(=O)OC
InChIInChI=1S/C8H19NO3S/c1-4-6-9(5-2)7-8-13(10,11)12-3/h4-8H2,1-3H3
InChIKeyKGRNPPNAQFIHCK-UHFFFAOYSA-N
MW209.31 g/mol
LogP0.69
Rot. Bonds7

About methyl 2-[ethyl(propyl)amino]ethanesulfonate

methyl 2-[ethyl(propyl)amino]ethanesulfonate (PubChem CID 86089138) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is methyl 2-[ethyl(propyl)amino]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[ethyl(propyl)amino]ethanesulfonate
PubChem CID86089138
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Namemethyl 2-[ethyl(propyl)amino]ethanesulfonate
SMILESCCCN(CC)CCS(=O)(=O)OC
InChIInChI=1S/C8H19NO3S/c1-4-6-9(5-2)7-8-13(10,11)12-3/h4-8H2,1-3H3
InChIKeyKGRNPPNAQFIHCK-UHFFFAOYSA-N
XLogP0.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Trimethylammonio)propane-1-sulfonate
CID 30837
5 dimethylethyl-(3-sulfopropyl)ammonium salt
CID 5221296
Ethyl-dimethyl-(3-sulfopropyl)azanium
CID 448830
2-propyn-1-aminium, n,n-diethyl-n-(3-sulfopropyl)-, inner salt
CID 5166688
N,N-Dibutylethanesulfonamide
CID 303050
2-(Dipropylamino)ethane-1-sulfonyl chloride hydrochloride
CID 170910214
Butyl-dimethyl-(3-sulfopropyl)azanium
CID 89900046
Hydron;3-(trimethylazaniumyl)propane-1-sulfonate
CID 101248025
2-(Triethylammonio)ethane sulfonate
CID 4188134
Tetra-n-butyl-ammonium ethanesulfonate
CID 15046319
3-[Dimethyl(3-trimethoxysilylpropyl)azaniumyl]propane-1-sulfonate
CID 46830545
Triethylammoniumpropane sulfonate
CID 118091857

Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethyl(propyl)amino]ethanesulfonate?
The IUPAC name of methyl 2-[ethyl(propyl)amino]ethanesulfonate (CID 86089138) is methyl 2-[ethyl(propyl)amino]ethanesulfonate.
What is the SMILES notation for methyl 2-[ethyl(propyl)amino]ethanesulfonate?
The canonical SMILES for methyl 2-[ethyl(propyl)amino]ethanesulfonate is CCCN(CC)CCS(=O)(=O)OC.
What is the InChIKey of methyl 2-[ethyl(propyl)amino]ethanesulfonate?
The InChIKey is KGRNPPNAQFIHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-4-6-9(5-2)7-8-13(10,11)12-3/h4-8H2,1-3H3.
What are the key properties of methyl 2-[ethyl(propyl)amino]ethanesulfonate?
methyl 2-[ethyl(propyl)amino]ethanesulfonate has a molecular weight of 209.31 g/mol, XLogP of 0.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[ethyl(propyl)amino]ethanesulfonate is sourced from PubChem (CID 86089138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).