tris(octadecanoic acid);3-sulfanylpropane-1,2-diol

C57H116O8S — CID 158759954

IUPACtris(octadecanoic acid);3-sulfanylpropane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CS
InChIInChI=1S/3C18H36O2.C3H8O2S/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(5)2-6/h3*2-17H2,1H3,(H,19,20);3-6H,1-2H2
InChIKeyIONRICFUFQUKNK-UHFFFAOYSA-N
MW961.61 g/mol
LogP18.27
Rot. Bonds50

About tris(octadecanoic acid);3-sulfanylpropane-1,2-diol

tris(octadecanoic acid);3-sulfanylpropane-1,2-diol (PubChem CID 158759954) has the molecular formula C57H116O8S and a molecular weight of 961.61 g/mol. Its IUPAC name is tris(octadecanoic acid);3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Nametris(octadecanoic acid);3-sulfanylpropane-1,2-diol
PubChem CID158759954
Molecular FormulaC57H116O8S
Molecular Weight961.61 g/mol
Exact Mass960.84
IUPAC Nametris(octadecanoic acid);3-sulfanylpropane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CS
InChIInChI=1S/3C18H36O2.C3H8O2S/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(5)2-6/h3*2-17H2,1H3,(H,19,20);3-6H,1-2H2
InChIKeyIONRICFUFQUKNK-UHFFFAOYSA-N
XLogP18.27
TPSA152.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.61
LogP ≤ 518.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815
decanoic acid;octanoic acid;decakis(propane-1,2,3-triol)
CID 173290043
docosanoic acid;tris(propane-1,2,3-triol)
CID 163939719

Frequently Asked Questions

What is the IUPAC name of tris(octadecanoic acid);3-sulfanylpropane-1,2-diol?
The IUPAC name of tris(octadecanoic acid);3-sulfanylpropane-1,2-diol (CID 158759954) is tris(octadecanoic acid);3-sulfanylpropane-1,2-diol.
What is the SMILES notation for tris(octadecanoic acid);3-sulfanylpropane-1,2-diol?
The canonical SMILES for tris(octadecanoic acid);3-sulfanylpropane-1,2-diol is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CS.
What is the InChIKey of tris(octadecanoic acid);3-sulfanylpropane-1,2-diol?
The InChIKey is IONRICFUFQUKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H36O2.C3H8O2S/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(5)2-6/h3*2-17H2,1H3,(H,19,20);3-6H,1-2H2.
What are the key properties of tris(octadecanoic acid);3-sulfanylpropane-1,2-diol?
tris(octadecanoic acid);3-sulfanylpropane-1,2-diol has a molecular weight of 961.61 g/mol, XLogP of 18.27, 50 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(octadecanoic acid);3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 158759954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).