2-[bis(prop-2-enyl)amino]ethanesulfonic acid

C8H15NO3S — CID 54039870

IUPAC2-[bis(prop-2-enyl)amino]ethanesulfonic acid
SMILESC=CCN(CC=C)CCS(=O)(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-5-9(6-4-2)7-8-13(10,11)12/h3-4H,1-2,5-8H2,(H,10,11,12)
InChIKeyLLOKITKQFUCRDC-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.55
Rot. Bonds7

About 2-[bis(prop-2-enyl)amino]ethanesulfonic acid

2-[bis(prop-2-enyl)amino]ethanesulfonic acid (PubChem CID 54039870) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)amino]ethanesulfonic acid
PubChem CID54039870
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-[bis(prop-2-enyl)amino]ethanesulfonic acid
SMILESC=CCN(CC=C)CCS(=O)(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-5-9(6-4-2)7-8-13(10,11)12/h3-4H,1-2,5-8H2,(H,10,11,12)
InChIKeyLLOKITKQFUCRDC-UHFFFAOYSA-N
XLogP0.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[bis(prop-2-enyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[bis(prop-2-enyl)amino]ethanesulfonic acid (CID 54039870) is 2-[bis(prop-2-enyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[bis(prop-2-enyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[bis(prop-2-enyl)amino]ethanesulfonic acid is C=CCN(CC=C)CCS(=O)(=O)O.
What is the InChIKey of 2-[bis(prop-2-enyl)amino]ethanesulfonic acid?
The InChIKey is LLOKITKQFUCRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-3-5-9(6-4-2)7-8-13(10,11)12/h3-4H,1-2,5-8H2,(H,10,11,12).
What are the key properties of 2-[bis(prop-2-enyl)amino]ethanesulfonic acid?
2-[bis(prop-2-enyl)amino]ethanesulfonic acid has a molecular weight of 205.28 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)amino]ethanesulfonic acid is sourced from PubChem (CID 54039870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).