3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate

C9H17NO3S — CID 118194101

IUPAC3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate
SMILESC=CC[NH+](CC=C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H17NO3S/c1-3-6-10(7-4-2)8-5-9-14(11,12)13/h3-4H,1-2,5-9H2,(H,11,12,13)
InChIKeyDAOUDZPEUWAMJG-UHFFFAOYSA-N
MW219.31 g/mol
LogP-0.82
Rot. Bonds8

About 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate

3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate (PubChem CID 118194101) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate
PubChem CID118194101
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate
SMILESC=CC[NH+](CC=C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H17NO3S/c1-3-6-10(7-4-2)8-5-9-14(11,12)13/h3-4H,1-2,5-9H2,(H,11,12,13)
InChIKeyDAOUDZPEUWAMJG-UHFFFAOYSA-N
XLogP-0.82
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.82
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 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate (CID 118194101) is 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate is C=CC[NH+](CC=C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate?
The InChIKey is DAOUDZPEUWAMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-6-10(7-4-2)8-5-9-14(11,12)13/h3-4H,1-2,5-9H2,(H,11,12,13).
What are the key properties of 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate?
3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate has a molecular weight of 219.31 g/mol, XLogP of -0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 118194101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).