1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid

C9H17NO3S — CID 126616063

IUPAC1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid
SMILESC=CCC(CC=C)C(CN)S(=O)(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-5-8(6-4-2)9(7-10)14(11,12)13/h3-4,8-9H,1-2,5-7,10H2,(H,11,12,13)
InChIKeyLZDJNQXBRKHIFN-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.97
Rot. Bonds7

About 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid

1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid (PubChem CID 126616063) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid
PubChem CID126616063
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid
SMILESC=CCC(CC=C)C(CN)S(=O)(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-5-8(6-4-2)9(7-10)14(11,12)13/h3-4,8-9H,1-2,5-7,10H2,(H,11,12,13)
InChIKeyLZDJNQXBRKHIFN-UHFFFAOYSA-N
XLogP0.97
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid?
The IUPAC name of 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid (CID 126616063) is 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid.
What is the SMILES notation for 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid?
The canonical SMILES for 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid is C=CCC(CC=C)C(CN)S(=O)(=O)O.
What is the InChIKey of 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid?
The InChIKey is LZDJNQXBRKHIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-5-8(6-4-2)9(7-10)14(11,12)13/h3-4,8-9H,1-2,5-7,10H2,(H,11,12,13).
What are the key properties of 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid?
1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid has a molecular weight of 219.31 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid is sourced from PubChem (CID 126616063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).