2-amino-3-ethylidenehex-4-ene-1-sulfonic acid

C8H15NO3S — CID 90955315

IUPAC2-amino-3-ethylidenehex-4-ene-1-sulfonic acid
SMILESCC=CC(=CC)C(N)CS(=O)(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-5-7(4-2)8(9)6-13(10,11)12/h3-5,8H,6,9H2,1-2H3,(H,10,11,12)
InChIKeyCITZZPSJYQADPC-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.72
Rot. Bonds4

About 2-amino-3-ethylidenehex-4-ene-1-sulfonic acid

2-amino-3-ethylidenehex-4-ene-1-sulfonic acid (PubChem CID 90955315) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-amino-3-ethylidenehex-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name2-amino-3-ethylidenehex-4-ene-1-sulfonic acid
PubChem CID90955315
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-amino-3-ethylidenehex-4-ene-1-sulfonic acid
SMILESCC=CC(=CC)C(N)CS(=O)(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-5-7(4-2)8(9)6-13(10,11)12/h3-5,8H,6,9H2,1-2H3,(H,10,11,12)
InChIKeyCITZZPSJYQADPC-UHFFFAOYSA-N
XLogP0.72
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Dihydrothio-p-toluidinsulfosaure
CID 129646371
(2Z,4Z)-N-[(1R)-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)ethyl]hepta-2,4,6-triene-1-sulfonamide
CID 142953292
4-Aminocyclohexa-1,5-diene-1-sulfonic acid
CID 18968176
N-[(4E)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide
CID 21034842
N-[(3S,4E)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide
CID 58597073
4-methyl-N-propylcyclohexa-2,4-diene-1-sulfonamide
CID 68052803
N-(4-methylhepta-4,6-dien-3-yl)butane-1-sulfonamide
CID 73735614
Sodium 4-amino-1,3-dimethylcyclohexa-2,5-diene-1-sulfonate
CID 87645125
6-Amino-1-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 87845498
6-Amino-1,3-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 88065379
4-Methyl-6-sulfonylcyclohexa-2,4-dien-1-amine
CID 88501595
6-Amino-4,6-dihydronaphthalene-2-sulfonic acid
CID 88604057

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-ethylidenehex-4-ene-1-sulfonic acid?
The IUPAC name of 2-amino-3-ethylidenehex-4-ene-1-sulfonic acid (CID 90955315) is 2-amino-3-ethylidenehex-4-ene-1-sulfonic acid.
What is the SMILES notation for 2-amino-3-ethylidenehex-4-ene-1-sulfonic acid?
The canonical SMILES for 2-amino-3-ethylidenehex-4-ene-1-sulfonic acid is CC=CC(=CC)C(N)CS(=O)(=O)O.
What is the InChIKey of 2-amino-3-ethylidenehex-4-ene-1-sulfonic acid?
The InChIKey is CITZZPSJYQADPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-3-5-7(4-2)8(9)6-13(10,11)12/h3-5,8H,6,9H2,1-2H3,(H,10,11,12).
What are the key properties of 2-amino-3-ethylidenehex-4-ene-1-sulfonic acid?
2-amino-3-ethylidenehex-4-ene-1-sulfonic acid has a molecular weight of 205.28 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-ethylidenehex-4-ene-1-sulfonic acid is sourced from PubChem (CID 90955315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).