(E)-1-aminoicos-3-ene-2-sulfonic acid

C20H41NO3S — CID 87358150

IUPAC(E)-1-aminoicos-3-ene-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCC/C=C/C(CN)S(=O)(=O)O
InChIInChI=1S/C20H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19-21)25(22,23)24/h17-18,20H,2-16,19,21H2,1H3,(H,22,23,24)/b18-17+
InChIKeyFJVGMZSAOWXXCY-ISLYRVAYSA-N
MW375.62 g/mol
LogP5.63
Rot. Bonds18

About (E)-1-aminoicos-3-ene-2-sulfonic acid

(E)-1-aminoicos-3-ene-2-sulfonic acid (PubChem CID 87358150) has the molecular formula C20H41NO3S and a molecular weight of 375.62 g/mol. Its IUPAC name is (E)-1-aminoicos-3-ene-2-sulfonic acid.

Molecular Properties

Compound Name(E)-1-aminoicos-3-ene-2-sulfonic acid
PubChem CID87358150
Molecular FormulaC20H41NO3S
Molecular Weight375.62 g/mol
Exact Mass375.28
IUPAC Name(E)-1-aminoicos-3-ene-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCC/C=C/C(CN)S(=O)(=O)O
InChIInChI=1S/C20H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19-21)25(22,23)24/h17-18,20H,2-16,19,21H2,1H3,(H,22,23,24)/b18-17+
InChIKeyFJVGMZSAOWXXCY-ISLYRVAYSA-N
XLogP5.63
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.62
LogP ≤ 55.63
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 (E)-1-aminoicos-3-ene-2-sulfonic acid?
The IUPAC name of (E)-1-aminoicos-3-ene-2-sulfonic acid (CID 87358150) is (E)-1-aminoicos-3-ene-2-sulfonic acid.
What is the SMILES notation for (E)-1-aminoicos-3-ene-2-sulfonic acid?
The canonical SMILES for (E)-1-aminoicos-3-ene-2-sulfonic acid is CCCCCCCCCCCCCCCC/C=C/C(CN)S(=O)(=O)O.
What is the InChIKey of (E)-1-aminoicos-3-ene-2-sulfonic acid?
The InChIKey is FJVGMZSAOWXXCY-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19-21)25(22,23)24/h17-18,20H,2-16,19,21H2,1H3,(H,22,23,24)/b18-17+.
What are the key properties of (E)-1-aminoicos-3-ene-2-sulfonic acid?
(E)-1-aminoicos-3-ene-2-sulfonic acid has a molecular weight of 375.62 g/mol, XLogP of 5.63, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-aminoicos-3-ene-2-sulfonic acid is sourced from PubChem (CID 87358150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).