tris(4-octadecylsulfanylbutyl) borate

C66H135BO3S3 — CID 139922481

IUPACtris(4-octadecylsulfanylbutyl) borate
SMILESCCCCCCCCCCCCCCCCCCSCCCCOB(OCCCCSCCCCCCCCCCCCCCCCCC)OCCCCSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H135BO3S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-61-71-64-55-49-58-68-67(69-59-50-56-65-72-62-53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)70-60-51-57-66-73-63-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-66H2,1-3H3
InChIKeyXYYCOZMWHUBAMV-UHFFFAOYSA-N
MW1083.82 g/mol
LogP24.35
Rot. Bonds69

About tris(4-octadecylsulfanylbutyl) borate

tris(4-octadecylsulfanylbutyl) borate (PubChem CID 139922481) has the molecular formula C66H135BO3S3 and a molecular weight of 1083.82 g/mol. Its IUPAC name is tris(4-octadecylsulfanylbutyl) borate.

Molecular Properties

Compound Nametris(4-octadecylsulfanylbutyl) borate
PubChem CID139922481
Molecular FormulaC66H135BO3S3
Molecular Weight1083.82 g/mol
Exact Mass1082.97
IUPAC Nametris(4-octadecylsulfanylbutyl) borate
SMILESCCCCCCCCCCCCCCCCCCSCCCCOB(OCCCCSCCCCCCCCCCCCCCCCCC)OCCCCSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H135BO3S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-61-71-64-55-49-58-68-67(69-59-50-56-65-72-62-53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)70-60-51-57-66-73-63-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-66H2,1-3H3
InChIKeyXYYCOZMWHUBAMV-UHFFFAOYSA-N
XLogP24.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds69
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.82
LogP ≤ 524.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trihexyl borate
CID 21423
1-hexylsulfanyloctadecane
CID 21424485
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
tridecoxyboronic acid;tridodecyl borate
CID 174050200

Frequently Asked Questions

What is the IUPAC name of tris(4-octadecylsulfanylbutyl) borate?
The IUPAC name of tris(4-octadecylsulfanylbutyl) borate (CID 139922481) is tris(4-octadecylsulfanylbutyl) borate.
What is the SMILES notation for tris(4-octadecylsulfanylbutyl) borate?
The canonical SMILES for tris(4-octadecylsulfanylbutyl) borate is CCCCCCCCCCCCCCCCCCSCCCCOB(OCCCCSCCCCCCCCCCCCCCCCCC)OCCCCSCCCCCCCCCCCCCCCCCC.
What is the InChIKey of tris(4-octadecylsulfanylbutyl) borate?
The InChIKey is XYYCOZMWHUBAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H135BO3S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-61-71-64-55-49-58-68-67(69-59-50-56-65-72-62-53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)70-60-51-57-66-73-63-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-66H2,1-3H3.
What are the key properties of tris(4-octadecylsulfanylbutyl) borate?
tris(4-octadecylsulfanylbutyl) borate has a molecular weight of 1083.82 g/mol, XLogP of 24.35, 69 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-octadecylsulfanylbutyl) borate is sourced from PubChem (CID 139922481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).