1-aminohex-5-ene-2-sulfonic acid

C6H13NO3S — CID 87607347

IUPAC1-aminohex-5-ene-2-sulfonic acid
SMILESC=CCCC(CN)S(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-2-3-4-6(5-7)11(8,9)10/h2,6H,1,3-5,7H2,(H,8,9,10)
InChIKeyRFCIOUJAOMCZHO-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.17
Rot. Bonds5

About 1-aminohex-5-ene-2-sulfonic acid

1-aminohex-5-ene-2-sulfonic acid (PubChem CID 87607347) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 1-aminohex-5-ene-2-sulfonic acid.

Molecular Properties

Compound Name1-aminohex-5-ene-2-sulfonic acid
PubChem CID87607347
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name1-aminohex-5-ene-2-sulfonic acid
SMILESC=CCCC(CN)S(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-2-3-4-6(5-7)11(8,9)10/h2,6H,1,3-5,7H2,(H,8,9,10)
InChIKeyRFCIOUJAOMCZHO-UHFFFAOYSA-N
XLogP0.17
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.17
H-Bond Donors ≤ 52
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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Related Compounds

6-(Prop-2-en-1-yl)-1lambda6,2-thiazinane-1,1-dione
CID 137935758
2-Aminohex-5-ene-1-sulfonyl fluoride
CID 165762614
1-Aminohex-5-ene-3-sulfonic acid
CID 58052779
4-(2-Aminoethyl)hepta-1,6-diene-4-sulfonic acid
CID 58053013
1-Aminopent-4-ene-2-sulfonic acid
CID 87112259
(E)-4-aminobut-1-ene-1-sulfonic acid
CID 87138745
6-Aminohex-5-ene-3-sulfonic acid
CID 87802352
8-Aminooct-1-ene-4-sulfonic acid
CID 88785045
(E,2S)-2-aminohept-5-ene-1-sulfonic acid
CID 89102470
2,5-Diaminohept-6-ene-1-sulfonic acid
CID 89546712
(E,3R)-3-aminohex-1-ene-1-sulfonic acid
CID 117685042
1-Aminohex-4-ene-3-sulfonic acid
CID 118236033

Frequently Asked Questions

What is the IUPAC name of 1-aminohex-5-ene-2-sulfonic acid?
The IUPAC name of 1-aminohex-5-ene-2-sulfonic acid (CID 87607347) is 1-aminohex-5-ene-2-sulfonic acid.
What is the SMILES notation for 1-aminohex-5-ene-2-sulfonic acid?
The canonical SMILES for 1-aminohex-5-ene-2-sulfonic acid is C=CCCC(CN)S(=O)(=O)O.
What is the InChIKey of 1-aminohex-5-ene-2-sulfonic acid?
The InChIKey is RFCIOUJAOMCZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-2-3-4-6(5-7)11(8,9)10/h2,6H,1,3-5,7H2,(H,8,9,10).
What are the key properties of 1-aminohex-5-ene-2-sulfonic acid?
1-aminohex-5-ene-2-sulfonic acid has a molecular weight of 179.24 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminohex-5-ene-2-sulfonic acid is sourced from PubChem (CID 87607347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).