methyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate

C20H40O4S — CID 87948214

IUPACmethyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate
SMILESCCCC[C@@H](O)/C=C\CCCCCCCCCCCCS(=O)(=O)OC
InChIInChI=1S/C20H40O4S/c1-3-4-17-20(21)18-15-13-11-9-7-5-6-8-10-12-14-16-19-25(22,23)24-2/h15,18,20-21H,3-14,16-17,19H2,1-2H3/b18-15-/t20-/m1/s1
InChIKeyRUGDGQLLMMCFLW-XLEPWJDSSA-N
MW376.60 g/mol
LogP5.36
Rot. Bonds18

About methyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate

methyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate (PubChem CID 87948214) has the molecular formula C20H40O4S and a molecular weight of 376.60 g/mol. Its IUPAC name is methyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate.

Molecular Properties

Compound Namemethyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate
PubChem CID87948214
Molecular FormulaC20H40O4S
Molecular Weight376.60 g/mol
Exact Mass376.26
IUPAC Namemethyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate
SMILESCCCC[C@@H](O)/C=C\CCCCCCCCCCCCS(=O)(=O)OC
InChIInChI=1S/C20H40O4S/c1-3-4-17-20(21)18-15-13-11-9-7-5-6-8-10-12-14-16-19-25(22,23)24-2/h15,18,20-21H,3-14,16-17,19H2,1-2H3/b18-15-/t20-/m1/s1
InChIKeyRUGDGQLLMMCFLW-XLEPWJDSSA-N
XLogP5.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.60
LogP ≤ 55.36
H-Bond Donors ≤ 51
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate?
The IUPAC name of methyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate (CID 87948214) is methyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate.
What is the SMILES notation for methyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate?
The canonical SMILES for methyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate is CCCC[C@@H](O)/C=C\CCCCCCCCCCCCS(=O)(=O)OC.
What is the InChIKey of methyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate?
The InChIKey is RUGDGQLLMMCFLW-XLEPWJDSSA-N. The full InChI is InChI=1S/C20H40O4S/c1-3-4-17-20(21)18-15-13-11-9-7-5-6-8-10-12-14-16-19-25(22,23)24-2/h15,18,20-21H,3-14,16-17,19H2,1-2H3/b18-15-/t20-/m1/s1.
What are the key properties of methyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate?
methyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate has a molecular weight of 376.60 g/mol, XLogP of 5.36, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,15R)-15-hydroxynonadec-13-ene-1-sulfonate is sourced from PubChem (CID 87948214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).