ethanesulfonate;hepta-1,6-dien-4-ylazanium

C9H19NO3S — CID 139988395

IUPACethanesulfonate;hepta-1,6-dien-4-ylazanium
SMILESC=CCC([NH3+])CC=C.CCS(=O)(=O)[O-]
InChIInChI=1S/C7H13N.C2H6O3S/c1-3-5-7(8)6-4-2;1-2-6(3,4)5/h3-4,7H,1-2,5-6,8H2;2H2,1H3,(H,3,4,5)
InChIKeyFEOPUFHJXNTWHQ-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.30
Rot. Bonds5

About ethanesulfonate;hepta-1,6-dien-4-ylazanium

ethanesulfonate;hepta-1,6-dien-4-ylazanium (PubChem CID 139988395) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is ethanesulfonate;hepta-1,6-dien-4-ylazanium.

Molecular Properties

Compound Nameethanesulfonate;hepta-1,6-dien-4-ylazanium
PubChem CID139988395
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Nameethanesulfonate;hepta-1,6-dien-4-ylazanium
SMILESC=CCC([NH3+])CC=C.CCS(=O)(=O)[O-]
InChIInChI=1S/C7H13N.C2H6O3S/c1-3-5-7(8)6-4-2;1-2-6(3,4)5/h3-4,7H,1-2,5-6,8H2;2H2,1H3,(H,3,4,5)
InChIKeyFEOPUFHJXNTWHQ-UHFFFAOYSA-N
XLogP0.30
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.30
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 ethanesulfonate;hepta-1,6-dien-4-ylazanium?
The IUPAC name of ethanesulfonate;hepta-1,6-dien-4-ylazanium (CID 139988395) is ethanesulfonate;hepta-1,6-dien-4-ylazanium.
What is the SMILES notation for ethanesulfonate;hepta-1,6-dien-4-ylazanium?
The canonical SMILES for ethanesulfonate;hepta-1,6-dien-4-ylazanium is C=CCC([NH3+])CC=C.CCS(=O)(=O)[O-].
What is the InChIKey of ethanesulfonate;hepta-1,6-dien-4-ylazanium?
The InChIKey is FEOPUFHJXNTWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C2H6O3S/c1-3-5-7(8)6-4-2;1-2-6(3,4)5/h3-4,7H,1-2,5-6,8H2;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonate;hepta-1,6-dien-4-ylazanium?
ethanesulfonate;hepta-1,6-dien-4-ylazanium has a molecular weight of 221.32 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonate;hepta-1,6-dien-4-ylazanium is sourced from PubChem (CID 139988395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).