[1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid

C35H63O6PS — CID 54239098

IUPAC[1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OC(C(=O)OCc1ccccc1)P(=O)(O)OCCC
InChIInChI=1S/C35H63O6PS/c1-5-8-10-12-14-15-16-17-19-24-29-43-33(27-23-18-13-11-9-6-2)31(4)41-35(42(37,38)40-28-7-3)34(36)39-30-32-25-21-20-22-26-32/h20-22,25-26,31,33,35H,5-19,23-24,27-30H2,1-4H3,(H,37,38)
InChIKeyQOSQGWSPSOXDJX-UHFFFAOYSA-N
MW642.92 g/mol
LogP10.85
Rot. Bonds29

About [1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid

[1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid (PubChem CID 54239098) has the molecular formula C35H63O6PS and a molecular weight of 642.92 g/mol. Its IUPAC name is [1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid.

Molecular Properties

Compound Name[1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid
PubChem CID54239098
Molecular FormulaC35H63O6PS
Molecular Weight642.92 g/mol
Exact Mass642.41
IUPAC Name[1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OC(C(=O)OCc1ccccc1)P(=O)(O)OCCC
InChIInChI=1S/C35H63O6PS/c1-5-8-10-12-14-15-16-17-19-24-29-43-33(27-23-18-13-11-9-6-2)31(4)41-35(42(37,38)40-28-7-3)34(36)39-30-32-25-21-20-22-26-32/h20-22,25-26,31,33,35H,5-19,23-24,27-30H2,1-4H3,(H,37,38)
InChIKeyQOSQGWSPSOXDJX-UHFFFAOYSA-N
XLogP10.85
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.92
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium
CID 150721911
benzyl 2-hydroxydecanoate
CID 139390218
benzyl 2-decyldodecanoate
CID 129279401
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
benzyl 2-propyldecanoate
CID 175305414
benzyl 2,5-dimethyltetradecanoate
CID 177381525
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
benzyl 2-phenylheptanoate
CID 175026183
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
CID 56615975
benzyl 2-butylhexanoate
CID 175287311
benzyl acetate;dodecane
CID 138609592
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164

Frequently Asked Questions

What is the IUPAC name of [1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid?
The IUPAC name of [1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid (CID 54239098) is [1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid.
What is the SMILES notation for [1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid?
The canonical SMILES for [1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid is CCCCCCCCCCCCSC(CCCCCCCC)C(C)OC(C(=O)OCc1ccccc1)P(=O)(O)OCCC.
What is the InChIKey of [1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid?
The InChIKey is QOSQGWSPSOXDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63O6PS/c1-5-8-10-12-14-15-16-17-19-24-29-43-33(27-23-18-13-11-9-6-2)31(4)41-35(42(37,38)40-28-7-3)34(36)39-30-32-25-21-20-22-26-32/h20-22,25-26,31,33,35H,5-19,23-24,27-30H2,1-4H3,(H,37,38).
What are the key properties of [1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid?
[1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid has a molecular weight of 642.92 g/mol, XLogP of 10.85, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid is sourced from PubChem (CID 54239098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).