1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene

C60H99O5PS2 — CID 88798209

IUPAC1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene
SMILESCCCCCCCCCCCCc1ccccc1OC(C)OP(=O)(SC(C)Oc1ccccc1CCCCCCCCCCCC)SC(C)Oc1ccccc1CCCCCCCCCCCC
InChIInChI=1S/C60H99O5PS2/c1-7-10-13-16-19-22-25-28-31-34-43-55-46-37-40-49-58(55)62-52(4)65-66(61,67-53(5)63-59-50-41-38-47-56(59)44-35-32-29-26-23-20-17-14-11-8-2)68-54(6)64-60-51-42-39-48-57(60)45-36-33-30-27-24-21-18-15-12-9-3/h37-42,46-54H,7-36,43-45H2,1-6H3
InChIKeyGCMZAQUYWNHJLB-UHFFFAOYSA-N
MW995.55 g/mol
LogP21.24
Rot. Bonds45

About 1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene

1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene (PubChem CID 88798209) has the molecular formula C60H99O5PS2 and a molecular weight of 995.55 g/mol. Its IUPAC name is 1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene.

Molecular Properties

Compound Name1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene
PubChem CID88798209
Molecular FormulaC60H99O5PS2
Molecular Weight995.55 g/mol
Exact Mass994.67
IUPAC Name1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene
SMILESCCCCCCCCCCCCc1ccccc1OC(C)OP(=O)(SC(C)Oc1ccccc1CCCCCCCCCCCC)SC(C)Oc1ccccc1CCCCCCCCCCCC
InChIInChI=1S/C60H99O5PS2/c1-7-10-13-16-19-22-25-28-31-34-43-55-46-37-40-49-58(55)62-52(4)65-66(61,67-53(5)63-59-50-41-38-47-56(59)44-35-32-29-26-23-20-17-14-11-8-2)68-54(6)64-60-51-42-39-48-57(60)45-36-33-30-27-24-21-18-15-12-9-3/h37-42,46-54H,7-36,43-45H2,1-6H3
InChIKeyGCMZAQUYWNHJLB-UHFFFAOYSA-N
XLogP21.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.55
LogP ≤ 521.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(2-icosylphenoxy)ethyl dihydrogen phosphate
CID 122612545
1-(2-dodecylphenoxy)ethanol
CID 175113805
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
bis(2-heptylphenoxy)-oxophosphanium
CID 67547251
dialuminum;tris((2-nonylphenyl) phosphate)
CID 173352283
lithium (2-octylphenyl) phosphate
CID 21408120
bis(2-heptylphenyl) phosphate;zinc
CID 140565321
2-[2-(2-nonylphenoxy)propyl]phenol
CID 67180434
1-methoxy-2-tetradecylbenzene
CID 69169530

Frequently Asked Questions

What is the IUPAC name of 1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene?
The IUPAC name of 1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene (CID 88798209) is 1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene.
What is the SMILES notation for 1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene?
The canonical SMILES for 1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene is CCCCCCCCCCCCc1ccccc1OC(C)OP(=O)(SC(C)Oc1ccccc1CCCCCCCCCCCC)SC(C)Oc1ccccc1CCCCCCCCCCCC.
What is the InChIKey of 1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene?
The InChIKey is GCMZAQUYWNHJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H99O5PS2/c1-7-10-13-16-19-22-25-28-31-34-43-55-46-37-40-49-58(55)62-52(4)65-66(61,67-53(5)63-59-50-41-38-47-56(59)44-35-32-29-26-23-20-17-14-11-8-2)68-54(6)64-60-51-42-39-48-57(60)45-36-33-30-27-24-21-18-15-12-9-3/h37-42,46-54H,7-36,43-45H2,1-6H3.
What are the key properties of 1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene?
1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene has a molecular weight of 995.55 g/mol, XLogP of 21.24, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene is sourced from PubChem (CID 88798209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).