2-(2,4-diaminophenoxy)ethanesulfonic acid

C8H12N2O4S — CID 88685601

IUPAC2-(2,4-diaminophenoxy)ethanesulfonic acid
SMILESNc1ccc(OCCS(=O)(=O)O)c(N)c1
InChIInChI=1S/C8H12N2O4S/c9-6-1-2-8(7(10)5-6)14-3-4-15(11,12)13/h1-2,5H,3-4,9-10H2,(H,11,12,13)
InChIKeyODPJBKPSUVEWCB-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.12
Rot. Bonds4

About 2-(2,4-diaminophenoxy)ethanesulfonic acid

2-(2,4-diaminophenoxy)ethanesulfonic acid (PubChem CID 88685601) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-(2,4-diaminophenoxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,4-diaminophenoxy)ethanesulfonic acid
PubChem CID88685601
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name2-(2,4-diaminophenoxy)ethanesulfonic acid
SMILESNc1ccc(OCCS(=O)(=O)O)c(N)c1
InChIInChI=1S/C8H12N2O4S/c9-6-1-2-8(7(10)5-6)14-3-4-15(11,12)13/h1-2,5H,3-4,9-10H2,(H,11,12,13)
InChIKeyODPJBKPSUVEWCB-UHFFFAOYSA-N
XLogP0.12
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid
CID 158743620
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 88995847
azane;2-(2,4-diaminophenoxy)ethanol;dihydrochloride
CID 175517081
4-propoxybenzene-1,3-diamine
CID 69462115
4-hydroperoxybenzene-1,3-diamine;sulfuric acid
CID 174943515
4-[(2,4-diaminophenoxy)methoxy]benzene-1,3-diamine
CID 15801088
4-(2-aminophenoxy)butane-1-sulfonic acid
CID 18954137
4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid
CID 139991690
5-chloro-2-(2-methylsulfonylethoxy)aniline
CID 56828923
3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 101256760
3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 101256759

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diaminophenoxy)ethanesulfonic acid?
The IUPAC name of 2-(2,4-diaminophenoxy)ethanesulfonic acid (CID 88685601) is 2-(2,4-diaminophenoxy)ethanesulfonic acid.
What is the SMILES notation for 2-(2,4-diaminophenoxy)ethanesulfonic acid?
The canonical SMILES for 2-(2,4-diaminophenoxy)ethanesulfonic acid is Nc1ccc(OCCS(=O)(=O)O)c(N)c1.
What is the InChIKey of 2-(2,4-diaminophenoxy)ethanesulfonic acid?
The InChIKey is ODPJBKPSUVEWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c9-6-1-2-8(7(10)5-6)14-3-4-15(11,12)13/h1-2,5H,3-4,9-10H2,(H,11,12,13).
What are the key properties of 2-(2,4-diaminophenoxy)ethanesulfonic acid?
2-(2,4-diaminophenoxy)ethanesulfonic acid has a molecular weight of 232.26 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diaminophenoxy)ethanesulfonic acid is sourced from PubChem (CID 88685601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).