tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate

C107H182O8P2S2 — CID 101327258

IUPACtridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate
SMILESCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCSP(Oc1ccc(C(C)(C)c2ccc(OP(Oc3ccccc3CCCCCCCCCCCCC)SCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC)cc2)cc1)Oc1ccccc1CCCCCCCCCCCCC
InChIInChI=1S/C107H182O8P2S2/c1-7-11-15-19-23-27-33-41-49-57-65-77-97-79-69-71-81-103(97)114-116(118-95-75-63-55-47-39-31-35-43-51-59-67-83-105(108)110-93-73-61-53-45-37-29-25-21-17-13-9-3)112-101-89-85-99(86-90-101)107(5,6)100-87-91-102(92-88-100)113-117(115-104-82-72-70-80-98(104)78-66-58-50-42-34-28-24-20-16-12-8-2)119-96-76-64-56-48-40-32-36-44-52-60-68-84-106(109)111-94-74-62-54-46-38-30-26-22-18-14-10-4/h69-72,79-82,85-92H,7-68,73-78,83-84,93-96H2,1-6H3
InChIKeyKFYGBCQRLBQMAC-UHFFFAOYSA-N
MW1722.71 g/mol
LogP37.63
Rot. Bonds88

About tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate

tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate (PubChem CID 101327258) has the molecular formula C107H182O8P2S2 and a molecular weight of 1722.71 g/mol. Its IUPAC name is tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate.

Molecular Properties

Compound Nametridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate
PubChem CID101327258
Molecular FormulaC107H182O8P2S2
Molecular Weight1722.71 g/mol
Exact Mass1721.28
IUPAC Nametridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate
SMILESCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCSP(Oc1ccc(C(C)(C)c2ccc(OP(Oc3ccccc3CCCCCCCCCCCCC)SCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC)cc2)cc1)Oc1ccccc1CCCCCCCCCCCCC
InChIInChI=1S/C107H182O8P2S2/c1-7-11-15-19-23-27-33-41-49-57-65-77-97-79-69-71-81-103(97)114-116(118-95-75-63-55-47-39-31-35-43-51-59-67-83-105(108)110-93-73-61-53-45-37-29-25-21-17-13-9-3)112-101-89-85-99(86-90-101)107(5,6)100-87-91-102(92-88-100)113-117(115-104-82-72-70-80-98(104)78-66-58-50-42-34-28-24-20-16-12-8-2)119-96-76-64-56-48-40-32-36-44-52-60-68-84-106(109)111-94-74-62-54-46-38-30-26-22-18-14-10-4/h69-72,79-82,85-92H,7-68,73-78,83-84,93-96H2,1-6H3
InChIKeyKFYGBCQRLBQMAC-UHFFFAOYSA-N
XLogP37.63
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds88
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001722.71
LogP ≤ 537.63
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 tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate with MolForge

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Related Compounds

dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate
CID 101318209
tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate
CID 101327263
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
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate
CID 3023197
dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate
CID 101318190
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate
CID 71368657

Frequently Asked Questions

What is the IUPAC name of tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate?
The IUPAC name of tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate (CID 101327258) is tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate.
What is the SMILES notation for tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate?
The canonical SMILES for tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate is CCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCSP(Oc1ccc(C(C)(C)c2ccc(OP(Oc3ccccc3CCCCCCCCCCCCC)SCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC)cc2)cc1)Oc1ccccc1CCCCCCCCCCCCC.
What is the InChIKey of tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate?
The InChIKey is KFYGBCQRLBQMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H182O8P2S2/c1-7-11-15-19-23-27-33-41-49-57-65-77-97-79-69-71-81-103(97)114-116(118-95-75-63-55-47-39-31-35-43-51-59-67-83-105(108)110-93-73-61-53-45-37-29-25-21-17-13-9-3)112-101-89-85-99(86-90-101)107(5,6)100-87-91-102(92-88-100)113-117(115-104-82-72-70-80-98(104)78-66-58-50-42-34-28-24-20-16-12-8-2)119-96-76-64-56-48-40-32-36-44-52-60-68-84-106(109)111-94-74-62-54-46-38-30-26-22-18-14-10-4/h69-72,79-82,85-92H,7-68,73-78,83-84,93-96H2,1-6H3.
What are the key properties of tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate?
tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate has a molecular weight of 1722.71 g/mol, XLogP of 37.63, 88 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate is sourced from PubChem (CID 101327258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).