1,2-diaminoethanesulfonic acid

C2H8N2O3S — CID 18959921

IUPAC1,2-diaminoethanesulfonic acid
SMILESNCC(N)S(=O)(=O)O
InChIInChI=1S/C2H8N2O3S/c3-1-2(4)8(5,6)7/h2H,1,3-4H2,(H,5,6,7)
InChIKeyPOGBEURFVWINIV-UHFFFAOYSA-N
MW140.16 g/mol
LogP-1.88
Rot. Bonds2

About 1,2-diaminoethanesulfonic acid

1,2-diaminoethanesulfonic acid (PubChem CID 18959921) has the molecular formula C2H8N2O3S and a molecular weight of 140.16 g/mol. Its IUPAC name is 1,2-diaminoethanesulfonic acid.

Molecular Properties

Compound Name1,2-diaminoethanesulfonic acid
PubChem CID18959921
Molecular FormulaC2H8N2O3S
Molecular Weight140.16 g/mol
Exact Mass140.03
IUPAC Name1,2-diaminoethanesulfonic acid
SMILESNCC(N)S(=O)(=O)O
InChIInChI=1S/C2H8N2O3S/c3-1-2(4)8(5,6)7/h2H,1,3-4H2,(H,5,6,7)
InChIKeyPOGBEURFVWINIV-UHFFFAOYSA-N
XLogP-1.88
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.16
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Taurine
CID 1123
Tramiprosate
CID 1646
2-(~15~N)Aminoethane-1-sulfonic acid
CID 12359084
Taurine Hydrochloride
CID 22174439
1-Aminoethanesulfonic acid
CID 344570
L-Homocysteine sulfonic acid
CID 21252279
2-Amino(~13~C_2_)ethane-1-sulfonic acid
CID 49849887
2-Amino(~2~H_4_)ethane-1-sulfonic acid
CID 49849888
Sodium 3-aminopropane-1-sulfonic acid
CID 53429901
3-Aminopropanesulfonic acid sodium salt
CID 71431022
1-Aminopropane-1-sulfonic acid
CID 351264
Methyl-2-aminoethanesulfonic acid
CID 12093848

Frequently Asked Questions

What is the IUPAC name of 1,2-diaminoethanesulfonic acid?
The IUPAC name of 1,2-diaminoethanesulfonic acid (CID 18959921) is 1,2-diaminoethanesulfonic acid.
What is the SMILES notation for 1,2-diaminoethanesulfonic acid?
The canonical SMILES for 1,2-diaminoethanesulfonic acid is NCC(N)S(=O)(=O)O.
What is the InChIKey of 1,2-diaminoethanesulfonic acid?
The InChIKey is POGBEURFVWINIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H8N2O3S/c3-1-2(4)8(5,6)7/h2H,1,3-4H2,(H,5,6,7).
What are the key properties of 1,2-diaminoethanesulfonic acid?
1,2-diaminoethanesulfonic acid has a molecular weight of 140.16 g/mol, XLogP of -1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminoethanesulfonic acid is sourced from PubChem (CID 18959921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).