2-(2-methylprop-2-enylamino)ethanesulfonic acid

C6H13NO3S — CID 20556507

IUPAC2-(2-methylprop-2-enylamino)ethanesulfonic acid
SMILESC=C(C)CNCCS(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-6(2)5-7-3-4-11(8,9)10/h7H,1,3-5H2,2H3,(H,8,9,10)
InChIKeyUUJMUSIKATYEJK-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.04
Rot. Bonds5

About 2-(2-methylprop-2-enylamino)ethanesulfonic acid

2-(2-methylprop-2-enylamino)ethanesulfonic acid (PubChem CID 20556507) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enylamino)ethanesulfonic acid
PubChem CID20556507
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name2-(2-methylprop-2-enylamino)ethanesulfonic acid
SMILESC=C(C)CNCCS(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-6(2)5-7-3-4-11(8,9)10/h7H,1,3-5H2,2H3,(H,8,9,10)
InChIKeyUUJMUSIKATYEJK-UHFFFAOYSA-N
XLogP0.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methylprop-2-enylamino)ethanesulfonic acid?
The IUPAC name of 2-(2-methylprop-2-enylamino)ethanesulfonic acid (CID 20556507) is 2-(2-methylprop-2-enylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(2-methylprop-2-enylamino)ethanesulfonic acid?
The canonical SMILES for 2-(2-methylprop-2-enylamino)ethanesulfonic acid is C=C(C)CNCCS(=O)(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enylamino)ethanesulfonic acid?
The InChIKey is UUJMUSIKATYEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-6(2)5-7-3-4-11(8,9)10/h7H,1,3-5H2,2H3,(H,8,9,10).
What are the key properties of 2-(2-methylprop-2-enylamino)ethanesulfonic acid?
2-(2-methylprop-2-enylamino)ethanesulfonic acid has a molecular weight of 179.24 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylamino)ethanesulfonic acid is sourced from PubChem (CID 20556507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).