2-(2-ethylhexylamino)ethanesulfonic acid

C10H23NO3S — CID 3023955

IUPAC2-(2-ethylhexylamino)ethanesulfonic acid
SMILESCCCCC(CC)CNCCS(=O)(=O)O
InChIInChI=1S/C10H23NO3S/c1-3-5-6-10(4-2)9-11-7-8-15(12,13)14/h10-11H,3-9H2,1-2H3,(H,12,13,14)
InChIKeyPERNZMXFAMSERD-UHFFFAOYSA-N
MW237.36 g/mol
LogP1.68
Rot. Bonds9

About 2-(2-ethylhexylamino)ethanesulfonic acid

2-(2-ethylhexylamino)ethanesulfonic acid (PubChem CID 3023955) has the molecular formula C10H23NO3S and a molecular weight of 237.36 g/mol. Its IUPAC name is 2-(2-ethylhexylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-ethylhexylamino)ethanesulfonic acid
PubChem CID3023955
Molecular FormulaC10H23NO3S
Molecular Weight237.36 g/mol
Exact Mass237.14
IUPAC Name2-(2-ethylhexylamino)ethanesulfonic acid
SMILESCCCCC(CC)CNCCS(=O)(=O)O
InChIInChI=1S/C10H23NO3S/c1-3-5-6-10(4-2)9-11-7-8-15(12,13)14/h10-11H,3-9H2,1-2H3,(H,12,13,14)
InChIKeyPERNZMXFAMSERD-UHFFFAOYSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexylamino)ethanesulfonic acid?
The IUPAC name of 2-(2-ethylhexylamino)ethanesulfonic acid (CID 3023955) is 2-(2-ethylhexylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(2-ethylhexylamino)ethanesulfonic acid?
The canonical SMILES for 2-(2-ethylhexylamino)ethanesulfonic acid is CCCCC(CC)CNCCS(=O)(=O)O.
What is the InChIKey of 2-(2-ethylhexylamino)ethanesulfonic acid?
The InChIKey is PERNZMXFAMSERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO3S/c1-3-5-6-10(4-2)9-11-7-8-15(12,13)14/h10-11H,3-9H2,1-2H3,(H,12,13,14).
What are the key properties of 2-(2-ethylhexylamino)ethanesulfonic acid?
2-(2-ethylhexylamino)ethanesulfonic acid has a molecular weight of 237.36 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexylamino)ethanesulfonic acid is sourced from PubChem (CID 3023955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).