1-amino-3-oxoicos-11-ene-2-sulfonic acid

C20H39NO4S — CID 173088949

IUPAC1-amino-3-oxoicos-11-ene-2-sulfonic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CN)S(=O)(=O)O
InChIInChI=1S/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(18-21)26(23,24)25/h9-10,20H,2-8,11-18,21H2,1H3,(H,23,24,25)
InChIKeyHXHBYHZUBRJGRI-UHFFFAOYSA-N
MW389.60 g/mol
LogP4.81
Rot. Bonds18

About 1-amino-3-oxoicos-11-ene-2-sulfonic acid

1-amino-3-oxoicos-11-ene-2-sulfonic acid (PubChem CID 173088949) has the molecular formula C20H39NO4S and a molecular weight of 389.60 g/mol. Its IUPAC name is 1-amino-3-oxoicos-11-ene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-3-oxoicos-11-ene-2-sulfonic acid
PubChem CID173088949
Molecular FormulaC20H39NO4S
Molecular Weight389.60 g/mol
Exact Mass389.26
IUPAC Name1-amino-3-oxoicos-11-ene-2-sulfonic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CN)S(=O)(=O)O
InChIInChI=1S/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(18-21)26(23,24)25/h9-10,20H,2-8,11-18,21H2,1H3,(H,23,24,25)
InChIKeyHXHBYHZUBRJGRI-UHFFFAOYSA-N
XLogP4.81
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.60
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(Z)-1-amino-3-oxoicos-11-ene-2-sulfonic acid
CID 87204303
4-oxononane-3-sulfonic acid
CID 174768626
1-(methylamino)-3-oxodecane-2-sulfonic acid
CID 87504441
amino (Z)-octadec-9-enoate;sulfuric acid
CID 174913688
sodium;hydride;(Z)-octadec-9-enamide;sulfuric acid
CID 174552501
(9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid
CID 175302717
1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 57317212
ethanamine;(Z)-octadec-9-enamide
CID 174881781
1-aminopropan-2-ol;(Z)-octadec-9-enamide
CID 174925516
octadec-9-enamide
CID 75990485
(E)-icos-11-enamide
CID 5365373
(Z)-tetratriacont-9-enamide
CID 86624387

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-oxoicos-11-ene-2-sulfonic acid?
The IUPAC name of 1-amino-3-oxoicos-11-ene-2-sulfonic acid (CID 173088949) is 1-amino-3-oxoicos-11-ene-2-sulfonic acid.
What is the SMILES notation for 1-amino-3-oxoicos-11-ene-2-sulfonic acid?
The canonical SMILES for 1-amino-3-oxoicos-11-ene-2-sulfonic acid is CCCCCCCCC=CCCCCCCCC(=O)C(CN)S(=O)(=O)O.
What is the InChIKey of 1-amino-3-oxoicos-11-ene-2-sulfonic acid?
The InChIKey is HXHBYHZUBRJGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(18-21)26(23,24)25/h9-10,20H,2-8,11-18,21H2,1H3,(H,23,24,25).
What are the key properties of 1-amino-3-oxoicos-11-ene-2-sulfonic acid?
1-amino-3-oxoicos-11-ene-2-sulfonic acid has a molecular weight of 389.60 g/mol, XLogP of 4.81, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-oxoicos-11-ene-2-sulfonic acid is sourced from PubChem (CID 173088949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).