2-ethylhexyl 1-aminoethanesulfonate

C10H23NO3S — CID 174411439

IUPAC2-ethylhexyl 1-aminoethanesulfonate
SMILESCCCCC(CC)COS(=O)(=O)C(C)N
InChIInChI=1S/C10H23NO3S/c1-4-6-7-10(5-2)8-14-15(12,13)9(3)11/h9-10H,4-8,11H2,1-3H3
InChIKeyDUCDCRSLWQIXPI-UHFFFAOYSA-N
MW237.36 g/mol
LogP1.85
Rot. Bonds8

About 2-ethylhexyl 1-aminoethanesulfonate

2-ethylhexyl 1-aminoethanesulfonate (PubChem CID 174411439) has the molecular formula C10H23NO3S and a molecular weight of 237.36 g/mol. Its IUPAC name is 2-ethylhexyl 1-aminoethanesulfonate.

Molecular Properties

Compound Name2-ethylhexyl 1-aminoethanesulfonate
PubChem CID174411439
Molecular FormulaC10H23NO3S
Molecular Weight237.36 g/mol
Exact Mass237.14
IUPAC Name2-ethylhexyl 1-aminoethanesulfonate
SMILESCCCCC(CC)COS(=O)(=O)C(C)N
InChIInChI=1S/C10H23NO3S/c1-4-6-7-10(5-2)8-14-15(12,13)9(3)11/h9-10H,4-8,11H2,1-3H3
InChIKeyDUCDCRSLWQIXPI-UHFFFAOYSA-N
XLogP1.85
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
2-ethylhexyl 2-aminopropanoate;methanesulfonic acid
CID 137379032
2-ethylhexyl methyl sulfate
CID 87904798
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
2-ethylhexyl prop-2-ene-1-sulfonate
CID 175550499
2-ethylpentyl methanesulfonate
CID 87281207
2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
(1R)-1-[(2S)-2-ethylhexoxy]propan-1-amine
CID 96570976
[(2S)-2-ethylhexoxy]-[(2R)-2-ethylhexoxy]-oxophosphanium
CID 93476742
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 1-aminoethanesulfonate?
The IUPAC name of 2-ethylhexyl 1-aminoethanesulfonate (CID 174411439) is 2-ethylhexyl 1-aminoethanesulfonate.
What is the SMILES notation for 2-ethylhexyl 1-aminoethanesulfonate?
The canonical SMILES for 2-ethylhexyl 1-aminoethanesulfonate is CCCCC(CC)COS(=O)(=O)C(C)N.
What is the InChIKey of 2-ethylhexyl 1-aminoethanesulfonate?
The InChIKey is DUCDCRSLWQIXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO3S/c1-4-6-7-10(5-2)8-14-15(12,13)9(3)11/h9-10H,4-8,11H2,1-3H3.
What are the key properties of 2-ethylhexyl 1-aminoethanesulfonate?
2-ethylhexyl 1-aminoethanesulfonate has a molecular weight of 237.36 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 1-aminoethanesulfonate is sourced from PubChem (CID 174411439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).