8-aminooct-1-ene-4-sulfonic acid

C8H17NO3S — CID 88785045

IUPAC8-aminooct-1-ene-4-sulfonic acid
SMILESC=CCC(CCCCN)S(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-2-5-8(13(10,11)12)6-3-4-7-9/h2,8H,1,3-7,9H2,(H,10,11,12)
InChIKeyKNEBHPMZIZXXGM-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.95
Rot. Bonds7

About 8-aminooct-1-ene-4-sulfonic acid

8-aminooct-1-ene-4-sulfonic acid (PubChem CID 88785045) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 8-aminooct-1-ene-4-sulfonic acid.

Molecular Properties

Compound Name8-aminooct-1-ene-4-sulfonic acid
PubChem CID88785045
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name8-aminooct-1-ene-4-sulfonic acid
SMILESC=CCC(CCCCN)S(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-2-5-8(13(10,11)12)6-3-4-7-9/h2,8H,1,3-7,9H2,(H,10,11,12)
InChIKeyKNEBHPMZIZXXGM-UHFFFAOYSA-N
XLogP0.95
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
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 8-aminooct-1-ene-4-sulfonic acid?
The IUPAC name of 8-aminooct-1-ene-4-sulfonic acid (CID 88785045) is 8-aminooct-1-ene-4-sulfonic acid.
What is the SMILES notation for 8-aminooct-1-ene-4-sulfonic acid?
The canonical SMILES for 8-aminooct-1-ene-4-sulfonic acid is C=CCC(CCCCN)S(=O)(=O)O.
What is the InChIKey of 8-aminooct-1-ene-4-sulfonic acid?
The InChIKey is KNEBHPMZIZXXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-2-5-8(13(10,11)12)6-3-4-7-9/h2,8H,1,3-7,9H2,(H,10,11,12).
What are the key properties of 8-aminooct-1-ene-4-sulfonic acid?
8-aminooct-1-ene-4-sulfonic acid has a molecular weight of 207.29 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-aminooct-1-ene-4-sulfonic acid is sourced from PubChem (CID 88785045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).