tris(octadecylsulfanyl) phosphite

C54H111O3PS3 — CID 19879564

IUPACtris(octadecylsulfanyl) phosphite
SMILESCCCCCCCCCCCCCCCCCCSOP(OSCCCCCCCCCCCCCCCCCC)OSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H111O3PS3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59-55-58(56-60-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-61-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKeyNNMSHEOSGLDVMV-UHFFFAOYSA-N
MW935.65 g/mol
LogP22.99
Rot. Bonds57

About tris(octadecylsulfanyl) phosphite

tris(octadecylsulfanyl) phosphite (PubChem CID 19879564) has the molecular formula C54H111O3PS3 and a molecular weight of 935.65 g/mol. Its IUPAC name is tris(octadecylsulfanyl) phosphite.

Molecular Properties

Compound Nametris(octadecylsulfanyl) phosphite
PubChem CID19879564
Molecular FormulaC54H111O3PS3
Molecular Weight935.65 g/mol
Exact Mass934.74
IUPAC Nametris(octadecylsulfanyl) phosphite
SMILESCCCCCCCCCCCCCCCCCCSOP(OSCCCCCCCCCCCCCCCCCC)OSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H111O3PS3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59-55-58(56-60-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-61-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKeyNNMSHEOSGLDVMV-UHFFFAOYSA-N
XLogP22.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds57
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.65
LogP ≤ 522.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hexylsulfanyloxysulfanylhexane
CID 87712017
decane;ruthenium
CID 160818595
1-tetracosylsulfanyloctacosane
CID 87077758
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813

Frequently Asked Questions

What is the IUPAC name of tris(octadecylsulfanyl) phosphite?
The IUPAC name of tris(octadecylsulfanyl) phosphite (CID 19879564) is tris(octadecylsulfanyl) phosphite.
What is the SMILES notation for tris(octadecylsulfanyl) phosphite?
The canonical SMILES for tris(octadecylsulfanyl) phosphite is CCCCCCCCCCCCCCCCCCSOP(OSCCCCCCCCCCCCCCCCCC)OSCCCCCCCCCCCCCCCCCC.
What is the InChIKey of tris(octadecylsulfanyl) phosphite?
The InChIKey is NNMSHEOSGLDVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H111O3PS3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59-55-58(56-60-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-61-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3.
What are the key properties of tris(octadecylsulfanyl) phosphite?
tris(octadecylsulfanyl) phosphite has a molecular weight of 935.65 g/mol, XLogP of 22.99, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(octadecylsulfanyl) phosphite is sourced from PubChem (CID 19879564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).