(Z)-1-hydroxyicos-11-ene-2-sulfonic acid

C20H40O4S — CID 87559008

IUPAC(Z)-1-hydroxyicos-11-ene-2-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC(CO)S(=O)(=O)O
InChIInChI=1S/C20H40O4S/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/h9-10,20-21H,2-8,11-19H2,1H3,(H,22,23,24)/b10-9-
InChIKeyVLHDINQWWZDSRI-KTKRTIGZSA-N
MW376.60 g/mol
LogP5.66
Rot. Bonds18

About (Z)-1-hydroxyicos-11-ene-2-sulfonic acid

(Z)-1-hydroxyicos-11-ene-2-sulfonic acid (PubChem CID 87559008) has the molecular formula C20H40O4S and a molecular weight of 376.60 g/mol. Its IUPAC name is (Z)-1-hydroxyicos-11-ene-2-sulfonic acid.

Molecular Properties

Compound Name(Z)-1-hydroxyicos-11-ene-2-sulfonic acid
PubChem CID87559008
Molecular FormulaC20H40O4S
Molecular Weight376.60 g/mol
Exact Mass376.26
IUPAC Name(Z)-1-hydroxyicos-11-ene-2-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC(CO)S(=O)(=O)O
InChIInChI=1S/C20H40O4S/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/h9-10,20-21H,2-8,11-19H2,1H3,(H,22,23,24)/b10-9-
InChIKeyVLHDINQWWZDSRI-KTKRTIGZSA-N
XLogP5.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.60
LogP ≤ 55.66
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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Related Compounds

heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
dodecane-5-sulfonic acid
CID 87491021
bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate
CID 173083760
octadec-9-ene-1,2-diol
CID 139720566
1-aminopentadecane-2-sulfonic acid
CID 19067551
hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol
CID 86739633
icosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529168
sodium;hexadecane-4,7-disulfonic acid;hydride
CID 174804373

Frequently Asked Questions

What is the IUPAC name of (Z)-1-hydroxyicos-11-ene-2-sulfonic acid?
The IUPAC name of (Z)-1-hydroxyicos-11-ene-2-sulfonic acid (CID 87559008) is (Z)-1-hydroxyicos-11-ene-2-sulfonic acid.
What is the SMILES notation for (Z)-1-hydroxyicos-11-ene-2-sulfonic acid?
The canonical SMILES for (Z)-1-hydroxyicos-11-ene-2-sulfonic acid is CCCCCCCC/C=C\CCCCCCCCC(CO)S(=O)(=O)O.
What is the InChIKey of (Z)-1-hydroxyicos-11-ene-2-sulfonic acid?
The InChIKey is VLHDINQWWZDSRI-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H40O4S/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/h9-10,20-21H,2-8,11-19H2,1H3,(H,22,23,24)/b10-9-.
What are the key properties of (Z)-1-hydroxyicos-11-ene-2-sulfonic acid?
(Z)-1-hydroxyicos-11-ene-2-sulfonic acid has a molecular weight of 376.60 g/mol, XLogP of 5.66, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-hydroxyicos-11-ene-2-sulfonic acid is sourced from PubChem (CID 87559008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).