azanium hex-5-ene-1-sulfonate

C6H15NO3S — CID 155661740

IUPACazanium hex-5-ene-1-sulfonate
SMILESC=CCCCCS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C6H12O3S.H3N/c1-2-3-4-5-6-10(7,8)9;/h2H,1,3-6H2,(H,7,8,9);1H3
InChIKeyXWPKPEUVIIEUTL-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.26
Rot. Bonds5

About azanium hex-5-ene-1-sulfonate

azanium hex-5-ene-1-sulfonate (PubChem CID 155661740) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is azanium hex-5-ene-1-sulfonate.

Molecular Properties

Compound Nameazanium hex-5-ene-1-sulfonate
PubChem CID155661740
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Nameazanium hex-5-ene-1-sulfonate
SMILESC=CCCCCS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C6H12O3S.H3N/c1-2-3-4-5-6-10(7,8)9;/h2H,1,3-6H2,(H,7,8,9);1H3
InChIKeyXWPKPEUVIIEUTL-UHFFFAOYSA-N
XLogP1.26
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.26
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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Related Compounds

sodium but-3-ene-1-sulfonate
CID 87275888
undecane-1,11-disulfonate
CID 23618255
azanium 2-undec-10-enoyloxyethanesulfonate
CID 3022628
disodium;decane-1,10-disulfonate
CID 87519177
azanium (Z)-nonadec-10-ene-1-sulfonate
CID 162350746
3-prop-2-enoxypropane-1-sulfonate
CID 3556888
trichloro(hex-5-enyl)-λ4-sulfane
CID 155415762
propane-1,3-disulfonate;silver
CID 87079724
heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
pent-4-ene-1-sulfonamide
CID 11788380

Frequently Asked Questions

What is the IUPAC name of azanium hex-5-ene-1-sulfonate?
The IUPAC name of azanium hex-5-ene-1-sulfonate (CID 155661740) is azanium hex-5-ene-1-sulfonate.
What is the SMILES notation for azanium hex-5-ene-1-sulfonate?
The canonical SMILES for azanium hex-5-ene-1-sulfonate is C=CCCCCS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium hex-5-ene-1-sulfonate?
The InChIKey is XWPKPEUVIIEUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S.H3N/c1-2-3-4-5-6-10(7,8)9;/h2H,1,3-6H2,(H,7,8,9);1H3.
What are the key properties of azanium hex-5-ene-1-sulfonate?
azanium hex-5-ene-1-sulfonate has a molecular weight of 181.26 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium hex-5-ene-1-sulfonate is sourced from PubChem (CID 155661740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).