2-(2-sulfoethylamino)ethanesulfonic acid

C4H11NO6S2 — CID 6453705

IUPAC2-(2-sulfoethylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNCCS(=O)(=O)O
InChIInChI=1S/C4H11NO6S2/c6-12(7,8)3-1-5-2-4-13(9,10)11/h5H,1-4H2,(H,6,7,8)(H,9,10,11)
InChIKeyZJYQOYJVWWXEQA-UHFFFAOYSA-N
MW233.27 g/mol
LogP-1.65
Rot. Bonds6

About 2-(2-sulfoethylamino)ethanesulfonic acid

2-(2-sulfoethylamino)ethanesulfonic acid (PubChem CID 6453705) has the molecular formula C4H11NO6S2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(2-sulfoethylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-sulfoethylamino)ethanesulfonic acid
PubChem CID6453705
Molecular FormulaC4H11NO6S2
Molecular Weight233.27 g/mol
Exact Mass233.00
IUPAC Name2-(2-sulfoethylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNCCS(=O)(=O)O
InChIInChI=1S/C4H11NO6S2/c6-12(7,8)3-1-5-2-4-13(9,10)11/h5H,1-4H2,(H,6,7,8)(H,9,10,11)
InChIKeyZJYQOYJVWWXEQA-UHFFFAOYSA-N
XLogP-1.65
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-sulfoethylamino)ethanesulfonic acid?
The IUPAC name of 2-(2-sulfoethylamino)ethanesulfonic acid (CID 6453705) is 2-(2-sulfoethylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(2-sulfoethylamino)ethanesulfonic acid?
The canonical SMILES for 2-(2-sulfoethylamino)ethanesulfonic acid is O=S(=O)(O)CCNCCS(=O)(=O)O.
What is the InChIKey of 2-(2-sulfoethylamino)ethanesulfonic acid?
The InChIKey is ZJYQOYJVWWXEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO6S2/c6-12(7,8)3-1-5-2-4-13(9,10)11/h5H,1-4H2,(H,6,7,8)(H,9,10,11).
What are the key properties of 2-(2-sulfoethylamino)ethanesulfonic acid?
2-(2-sulfoethylamino)ethanesulfonic acid has a molecular weight of 233.27 g/mol, XLogP of -1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfoethylamino)ethanesulfonic acid is sourced from PubChem (CID 6453705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).