pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate

C119H206O8P2S2 — CID 101327265

IUPACpentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCSP(Oc1ccc(C(C)(C)c2ccc(OP(Oc3cccc(CCCCCCCCCCCCCCC)c3)SCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC)cc2)cc1)Oc1cccc(CCCCCCCCCCCCCCC)c1
InChIInChI=1S/C119H206O8P2S2/c1-7-11-15-19-23-27-31-37-45-53-61-69-77-87-109-89-85-91-115(107-109)126-128(130-105-83-75-67-59-51-43-35-39-47-55-63-71-79-93-117(120)122-103-81-73-65-57-49-41-33-29-25-21-17-13-9-3)124-113-99-95-111(96-100-113)119(5,6)112-97-101-114(102-98-112)125-129(127-116-92-86-90-110(108-116)88-78-70-62-54-46-38-32-28-24-20-16-12-8-2)131-106-84-76-68-60-52-44-36-40-48-56-64-72-80-94-118(121)123-104-82-74-66-58-50-42-34-30-26-22-18-14-10-4/h85-86,89-92,95-102,107-108H,7-84,87-88,93-94,103-106H2,1-6H3
InChIKeyFEQGMHJVVRRQRZ-UHFFFAOYSA-N
MW1891.03 g/mol
LogP42.31
Rot. Bonds100

About pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate

pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate (PubChem CID 101327265) has the molecular formula C119H206O8P2S2 and a molecular weight of 1891.03 g/mol. Its IUPAC name is pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate.

Molecular Properties

Compound Namepentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate
PubChem CID101327265
Molecular FormulaC119H206O8P2S2
Molecular Weight1891.03 g/mol
Exact Mass1889.46
IUPAC Namepentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCSP(Oc1ccc(C(C)(C)c2ccc(OP(Oc3cccc(CCCCCCCCCCCCCCC)c3)SCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC)cc2)cc1)Oc1cccc(CCCCCCCCCCCCCCC)c1
InChIInChI=1S/C119H206O8P2S2/c1-7-11-15-19-23-27-31-37-45-53-61-69-77-87-109-89-85-91-115(107-109)126-128(130-105-83-75-67-59-51-43-35-39-47-55-63-71-79-93-117(120)122-103-81-73-65-57-49-41-33-29-25-21-17-13-9-3)124-113-99-95-111(96-100-113)119(5,6)112-97-101-114(102-98-112)125-129(127-116-92-86-90-110(108-116)88-78-70-62-54-46-38-32-28-24-20-16-12-8-2)131-106-84-76-68-60-52-44-36-40-48-56-64-72-80-94-118(121)123-104-82-74-66-58-50-42-34-30-26-22-18-14-10-4/h85-86,89-92,95-102,107-108H,7-84,87-88,93-94,103-106H2,1-6H3
InChIKeyFEQGMHJVVRRQRZ-UHFFFAOYSA-N
XLogP42.31
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds100
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001891.03
LogP ≤ 542.31
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 pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate 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
tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate
CID 101327263
tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate
CID 101327258
hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate
CID 101328799
pentyl 5-(3-tert-butylphenyl)pentanoate
CID 174752066
dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate
CID 101318209
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
3-(3-tert-butylphenyl)propyl pentanoate
CID 118040230
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196

Frequently Asked Questions

What is the IUPAC name of pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate?
The IUPAC name of pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate (CID 101327265) is pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate.
What is the SMILES notation for pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate?
The canonical SMILES for pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate is CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCSP(Oc1ccc(C(C)(C)c2ccc(OP(Oc3cccc(CCCCCCCCCCCCCCC)c3)SCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC)cc2)cc1)Oc1cccc(CCCCCCCCCCCCCCC)c1.
What is the InChIKey of pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate?
The InChIKey is FEQGMHJVVRRQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C119H206O8P2S2/c1-7-11-15-19-23-27-31-37-45-53-61-69-77-87-109-89-85-91-115(107-109)126-128(130-105-83-75-67-59-51-43-35-39-47-55-63-71-79-93-117(120)122-103-81-73-65-57-49-41-33-29-25-21-17-13-9-3)124-113-99-95-111(96-100-113)119(5,6)112-97-101-114(102-98-112)125-129(127-116-92-86-90-110(108-116)88-78-70-62-54-46-38-32-28-24-20-16-12-8-2)131-106-84-76-68-60-52-44-36-40-48-56-64-72-80-94-118(121)123-104-82-74-66-58-50-42-34-30-26-22-18-14-10-4/h85-86,89-92,95-102,107-108H,7-84,87-88,93-94,103-106H2,1-6H3.
What are the key properties of pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate?
pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate has a molecular weight of 1891.03 g/mol, XLogP of 42.31, 100 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate is sourced from PubChem (CID 101327265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).