dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate

C61H107O4PS — CID 101318209

IUPACdodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCSP(Oc1ccccc1CCCCCCCCCCCC)Oc1ccccc1CCCCCCCCCCCC
InChIInChI=1S/C61H107O4PS/c1-4-7-10-13-16-19-24-29-34-39-48-57-50-42-44-52-59(57)64-66(65-60-53-45-43-51-58(60)49-40-35-30-25-20-17-14-11-8-5-2)67-56-47-38-33-28-23-22-26-31-36-41-54-61(62)63-55-46-37-32-27-21-18-15-12-9-6-3/h42-45,50-53H,4-41,46-49,54-56H2,1-3H3
InChIKeyGFMCHSJGJLTZMO-UHFFFAOYSA-N
MW967.56 g/mol
LogP21.79
Rot. Bonds51

About dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate

dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate (PubChem CID 101318209) has the molecular formula C61H107O4PS and a molecular weight of 967.56 g/mol. Its IUPAC name is dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate.

Molecular Properties

Compound Namedodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate
PubChem CID101318209
Molecular FormulaC61H107O4PS
Molecular Weight967.56 g/mol
Exact Mass966.76
IUPAC Namedodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCSP(Oc1ccccc1CCCCCCCCCCCC)Oc1ccccc1CCCCCCCCCCCC
InChIInChI=1S/C61H107O4PS/c1-4-7-10-13-16-19-24-29-34-39-48-57-50-42-44-52-59(57)64-66(65-60-53-45-43-51-58(60)49-40-35-30-25-20-17-14-11-8-5-2)67-56-47-38-33-28-23-22-26-31-36-41-54-61(62)63-55-46-37-32-27-21-18-15-12-9-6-3/h42-45,50-53H,4-41,46-49,54-56H2,1-3H3
InChIKeyGFMCHSJGJLTZMO-UHFFFAOYSA-N
XLogP21.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds51
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.56
LogP ≤ 521.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate
CID 101327258
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate
CID 3023197
dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate
CID 101318190
tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate
CID 101327263
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate
CID 101327253
pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate
CID 101327265
nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate
CID 71368657
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581

Frequently Asked Questions

What is the IUPAC name of dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate?
The IUPAC name of dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate (CID 101318209) is dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate.
What is the SMILES notation for dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate?
The canonical SMILES for dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate is CCCCCCCCCCCCOC(=O)CCCCCCCCCCCCSP(Oc1ccccc1CCCCCCCCCCCC)Oc1ccccc1CCCCCCCCCCCC.
What is the InChIKey of dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate?
The InChIKey is GFMCHSJGJLTZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H107O4PS/c1-4-7-10-13-16-19-24-29-34-39-48-57-50-42-44-52-59(57)64-66(65-60-53-45-43-51-58(60)49-40-35-30-25-20-17-14-11-8-5-2)67-56-47-38-33-28-23-22-26-31-36-41-54-61(62)63-55-46-37-32-27-21-18-15-12-9-6-3/h42-45,50-53H,4-41,46-49,54-56H2,1-3H3.
What are the key properties of dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate?
dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate has a molecular weight of 967.56 g/mol, XLogP of 21.79, 51 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate is sourced from PubChem (CID 101318209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).