3-(prop-2-enylazaniumyl)propane-1-sulfonate

C6H13NO3S — CID 87201626

IUPAC3-(prop-2-enylazaniumyl)propane-1-sulfonate
SMILESC=CC[NH2+]CCCS(=O)(=O)[O-]
InChIInChI=1S/C6H13NO3S/c1-2-4-7-5-3-6-11(8,9)10/h2,7H,1,3-6H2,(H,8,9,10)
InChIKeyCKEMBKJQEBTECY-UHFFFAOYSA-N
MW179.24 g/mol
LogP-1.33
Rot. Bonds6

About 3-(prop-2-enylazaniumyl)propane-1-sulfonate

3-(prop-2-enylazaniumyl)propane-1-sulfonate (PubChem CID 87201626) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 3-(prop-2-enylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(prop-2-enylazaniumyl)propane-1-sulfonate
PubChem CID87201626
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name3-(prop-2-enylazaniumyl)propane-1-sulfonate
SMILESC=CC[NH2+]CCCS(=O)(=O)[O-]
InChIInChI=1S/C6H13NO3S/c1-2-4-7-5-3-6-11(8,9)10/h2,7H,1,3-6H2,(H,8,9,10)
InChIKeyCKEMBKJQEBTECY-UHFFFAOYSA-N
XLogP-1.33
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
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 3-(prop-2-enylazaniumyl)propane-1-sulfonate?
The IUPAC name of 3-(prop-2-enylazaniumyl)propane-1-sulfonate (CID 87201626) is 3-(prop-2-enylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 3-(prop-2-enylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 3-(prop-2-enylazaniumyl)propane-1-sulfonate is C=CC[NH2+]CCCS(=O)(=O)[O-].
What is the InChIKey of 3-(prop-2-enylazaniumyl)propane-1-sulfonate?
The InChIKey is CKEMBKJQEBTECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-2-4-7-5-3-6-11(8,9)10/h2,7H,1,3-6H2,(H,8,9,10).
What are the key properties of 3-(prop-2-enylazaniumyl)propane-1-sulfonate?
3-(prop-2-enylazaniumyl)propane-1-sulfonate has a molecular weight of 179.24 g/mol, XLogP of -1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 87201626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).