(4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate

C90H153O6PS3 — CID 21446658

IUPAC(4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate
SMILESCCCCCCCCCCCCCCCCCCc1ccc(OC(=O)CCCCCSP(SCCCCCC(=O)Oc2ccc(CCCCCCCCCCCCCCCCCC)cc2)SCCCCCC(=O)Oc2ccc(CCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C90H153O6PS3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-61-82-67-73-85(74-68-82)94-88(91)64-55-49-58-79-98-97(99-80-59-50-56-65-89(92)95-86-75-69-83(70-76-86)62-53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)100-81-60-51-57-66-90(93)96-87-77-71-84(72-78-87)63-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h67-78H,4-66,79-81H2,1-3H3
InChIKeyYQNVHFVCEGOCGO-UHFFFAOYSA-N
MW1458.38 g/mol
LogP31.32
Rot. Bonds75

About (4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate

(4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate (PubChem CID 21446658) has the molecular formula C90H153O6PS3 and a molecular weight of 1458.38 g/mol. Its IUPAC name is (4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate.

Molecular Properties

Compound Name(4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate
PubChem CID21446658
Molecular FormulaC90H153O6PS3
Molecular Weight1458.38 g/mol
Exact Mass1457.06
IUPAC Name(4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate
SMILESCCCCCCCCCCCCCCCCCCc1ccc(OC(=O)CCCCCSP(SCCCCCC(=O)Oc2ccc(CCCCCCCCCCCCCCCCCC)cc2)SCCCCCC(=O)Oc2ccc(CCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C90H153O6PS3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-61-82-67-73-85(74-68-82)94-88(91)64-55-49-58-79-98-97(99-80-59-50-56-65-89(92)95-86-75-69-83(70-76-86)62-53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)100-81-60-51-57-66-90(93)96-87-77-71-84(72-78-87)63-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h67-78H,4-66,79-81H2,1-3H3
InChIKeyYQNVHFVCEGOCGO-UHFFFAOYSA-N
XLogP31.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds75
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001458.38
LogP ≤ 531.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate with MolForge

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Related Compounds

(4-hexadecylphenyl) dodecanoate
CID 70230954
tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173455063
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
CID 4080798
(4-hydroxysulfanyloxyphenyl) nonanoate
CID 166654387
(4-decylphenyl) acetate
CID 57064765
(4-tetradecylphenyl) 2-phosphanyloxyacetate
CID 57046883
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
(4-methylsulfanylphenyl) nonanoate
CID 130419793
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873

Frequently Asked Questions

What is the IUPAC name of (4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate?
The IUPAC name of (4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate (CID 21446658) is (4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate.
What is the SMILES notation for (4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate?
The canonical SMILES for (4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate is CCCCCCCCCCCCCCCCCCc1ccc(OC(=O)CCCCCSP(SCCCCCC(=O)Oc2ccc(CCCCCCCCCCCCCCCCCC)cc2)SCCCCCC(=O)Oc2ccc(CCCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of (4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate?
The InChIKey is YQNVHFVCEGOCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H153O6PS3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-61-82-67-73-85(74-68-82)94-88(91)64-55-49-58-79-98-97(99-80-59-50-56-65-89(92)95-86-75-69-83(70-76-86)62-53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)100-81-60-51-57-66-90(93)96-87-77-71-84(72-78-87)63-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h67-78H,4-66,79-81H2,1-3H3.
What are the key properties of (4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate?
(4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate has a molecular weight of 1458.38 g/mol, XLogP of 31.32, 75 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate is sourced from PubChem (CID 21446658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).