deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol

C43H80FNO9PS- — CID 90916150

IUPACdeuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])OCCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCC.CS.[2H]CF
InChIInChI=1S/C41H73NO9P.CH3F.CH4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(45)48-35-37(36-50-52(47)49-34-33-42-38(43)31-32-39(42)44)51-41(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-2/h31-32,37H,3-30,33-36H2,1-2H3;1H3;2H,1H3/q-1;;/i;1D;
InChIKeyDVWPPPSFAUFISE-RUHRIWTCSA-N
MW838.16 g/mol
LogP11.08
Rot. Bonds38

About deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol

deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol (PubChem CID 90916150) has the molecular formula C43H80FNO9PS- and a molecular weight of 838.16 g/mol. Its IUPAC name is deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol.

Molecular Properties

Compound Namedeuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol
PubChem CID90916150
Molecular FormulaC43H80FNO9PS-
Molecular Weight838.16 g/mol
Exact Mass837.53
IUPAC Namedeuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])OCCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCC.CS.[2H]CF
InChIInChI=1S/C41H73NO9P.CH3F.CH4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(45)48-35-37(36-50-52(47)49-34-33-42-38(43)31-32-39(42)44)51-41(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-2/h31-32,37H,3-30,33-36H2,1-2H3;1H3;2H,1H3/q-1;;/i;1D;
InChIKeyDVWPPPSFAUFISE-RUHRIWTCSA-N
XLogP11.08
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.16
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol with MolForge

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Related Compounds

[3-[2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutanoyl]oxyethoxy]-2-(11-ethyltridecanoyloxy)propyl] 11-ethyltridecanoate
CID 176790363
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
CID 545606
[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate
CID 131778846
(3-hexadecanoyloxy-2-octadecanoyloxypropyl) heptatriacontanoate
CID 165181713
(2-pentacosanoyloxy-3-pentadecanoyloxypropyl) tritriacontanoate
CID 165217744
(2-docosanoyloxy-3-octadecanoyloxypropyl) nonacosanoate
CID 165249616
[(2S)-1-decanoyloxy-3-dodecanoyloxypropan-2-yl] heptadecanoate
CID 131778174
[(2S)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] hexadecanoate
CID 131805416
[(2R)-2-octanoyloxy-3-tridecanoyloxypropyl] icosanoate
CID 131771263
[(2R)-1-octanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate
CID 131811284
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol?
The IUPAC name of deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol (CID 90916150) is deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol.
What is the SMILES notation for deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol?
The canonical SMILES for deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol is CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])OCCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCC.CS.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol?
The InChIKey is DVWPPPSFAUFISE-RUHRIWTCSA-N. The full InChI is InChI=1S/C41H73NO9P.CH3F.CH4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(45)48-35-37(36-50-52(47)49-34-33-42-38(43)31-32-39(42)44)51-41(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-2/h31-32,37H,3-30,33-36H2,1-2H3;1H3;2H,1H3/q-1;;/i;1D;.
What are the key properties of deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol?
deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol has a molecular weight of 838.16 g/mol, XLogP of 11.08, 38 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;2,3-di(hexadecanoyloxy)propyl 2-(2,5-dioxopyrrol-1-yl)ethyl phosphite;methanethiol is sourced from PubChem (CID 90916150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).