tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate

C113H194O8P2S2 — CID 101327263

IUPACtetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCSP(Oc1ccc(CCCCCCCCCCCCCC)cc1)Oc1ccc(C(C)(C)c2ccc(OP(Oc3ccc(CCCCCCCCCCCCCC)cc3)SCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C113H194O8P2S2/c1-7-11-15-19-23-27-31-39-47-55-63-71-79-103-83-91-107(92-84-103)118-122(124-101-77-69-61-53-45-37-35-41-49-57-65-73-81-111(114)116-99-75-67-59-51-43-33-29-25-21-17-13-9-3)120-109-95-87-105(88-96-109)113(5,6)106-89-97-110(98-90-106)121-123(119-108-93-85-104(86-94-108)80-72-64-56-48-40-32-28-24-20-16-12-8-2)125-102-78-70-62-54-46-38-36-42-50-58-66-74-82-112(115)117-100-76-68-60-52-44-34-30-26-22-18-14-10-4/h83-98H,7-82,99-102H2,1-6H3
InChIKeyKGYSUEFZGSLEMX-UHFFFAOYSA-N
MW1806.87 g/mol
LogP39.97
Rot. Bonds94

About tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate

tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate (PubChem CID 101327263) has the molecular formula C113H194O8P2S2 and a molecular weight of 1806.87 g/mol. Its IUPAC name is tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate.

Molecular Properties

Compound Nametetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate
PubChem CID101327263
Molecular FormulaC113H194O8P2S2
Molecular Weight1806.87 g/mol
Exact Mass1805.37
IUPAC Nametetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCSP(Oc1ccc(CCCCCCCCCCCCCC)cc1)Oc1ccc(C(C)(C)c2ccc(OP(Oc3ccc(CCCCCCCCCCCCCC)cc3)SCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C113H194O8P2S2/c1-7-11-15-19-23-27-31-39-47-55-63-71-79-103-83-91-107(92-84-103)118-122(124-101-77-69-61-53-45-37-35-41-49-57-65-73-81-111(114)116-99-75-67-59-51-43-33-29-25-21-17-13-9-3)120-109-95-87-105(88-96-109)113(5,6)106-89-97-110(98-90-106)121-123(119-108-93-85-104(86-94-108)80-72-64-56-48-40-32-28-24-20-16-12-8-2)125-102-78-70-62-54-46-38-36-42-50-58-66-74-82-112(115)117-100-76-68-60-52-44-34-30-26-22-18-14-10-4/h83-98H,7-82,99-102H2,1-6H3
InChIKeyKGYSUEFZGSLEMX-UHFFFAOYSA-N
XLogP39.97
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds94
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001806.87
LogP ≤ 539.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate with MolForge

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Related Compounds

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
hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate
CID 101328799
tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate
CID 101327258
dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate
CID 101318209
(4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate
CID 21446658
dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate
CID 101318190
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
4-(4-butylphenyl)butyl 8-bromooctanoate
CID 169030187
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949

Frequently Asked Questions

What is the IUPAC name of tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate?
The IUPAC name of tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate (CID 101327263) is tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate.
What is the SMILES notation for tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate?
The canonical SMILES for tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate is CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCSP(Oc1ccc(CCCCCCCCCCCCCC)cc1)Oc1ccc(C(C)(C)c2ccc(OP(Oc3ccc(CCCCCCCCCCCCCC)cc3)SCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate?
The InChIKey is KGYSUEFZGSLEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H194O8P2S2/c1-7-11-15-19-23-27-31-39-47-55-63-71-79-103-83-91-107(92-84-103)118-122(124-101-77-69-61-53-45-37-35-41-49-57-65-73-81-111(114)116-99-75-67-59-51-43-33-29-25-21-17-13-9-3)120-109-95-87-105(88-96-109)113(5,6)106-89-97-110(98-90-106)121-123(119-108-93-85-104(86-94-108)80-72-64-56-48-40-32-28-24-20-16-12-8-2)125-102-78-70-62-54-46-38-36-42-50-58-66-74-82-112(115)117-100-76-68-60-52-44-34-30-26-22-18-14-10-4/h83-98H,7-82,99-102H2,1-6H3.
What are the key properties of tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate?
tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate has a molecular weight of 1806.87 g/mol, XLogP of 39.97, 94 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate is sourced from PubChem (CID 101327263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).