S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate

C21H39Cl2O4PS2 — CID 135773561

IUPACS-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
SMILESCCCCCCCCC(=O)SC[C@@H](COP(=O)(Cl)Cl)SC(=O)CCCCCCCC
InChIInChI=1S/C21H39Cl2O4PS2/c1-3-5-7-9-11-13-15-20(24)29-18-19(17-27-28(22,23)26)30-21(25)16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3/t19-/m1/s1
InChIKeyYRRZXQDOJRXZJG-LJQANCHMSA-N
MW521.55 g/mol
LogP8.98
Rot. Bonds20

About S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate

S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate (PubChem CID 135773561) has the molecular formula C21H39Cl2O4PS2 and a molecular weight of 521.55 g/mol. Its IUPAC name is S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate.

Molecular Properties

Compound NameS-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
PubChem CID135773561
Molecular FormulaC21H39Cl2O4PS2
Molecular Weight521.55 g/mol
Exact Mass520.14
IUPAC NameS-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
SMILESCCCCCCCCC(=O)SC[C@@H](COP(=O)(Cl)Cl)SC(=O)CCCCCCCC
InChIInChI=1S/C21H39Cl2O4PS2/c1-3-5-7-9-11-13-15-20(24)29-18-19(17-27-28(22,23)26)30-21(25)16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3/t19-/m1/s1
InChIKeyYRRZXQDOJRXZJG-LJQANCHMSA-N
XLogP8.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
CID 135746104
S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate
CID 10316045
S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate
CID 10475655
sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate
CID 172873656
S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate
CID 10000219
CID 175811595
CID 175811595
S-butyl nonanethioate
CID 10421399
nonanoic acid;phosphoryl trichloride
CID 121455276
1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane
CID 10738337
(1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 138128711
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate
CID 133021328
[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate
CID 134783924

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate?
The IUPAC name of S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate (CID 135773561) is S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate.
What is the SMILES notation for S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate?
The canonical SMILES for S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate is CCCCCCCCC(=O)SC[C@@H](COP(=O)(Cl)Cl)SC(=O)CCCCCCCC.
What is the InChIKey of S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate?
The InChIKey is YRRZXQDOJRXZJG-LJQANCHMSA-N. The full InChI is InChI=1S/C21H39Cl2O4PS2/c1-3-5-7-9-11-13-15-20(24)29-18-19(17-27-28(22,23)26)30-21(25)16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3/t19-/m1/s1.
What are the key properties of S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate?
S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate has a molecular weight of 521.55 g/mol, XLogP of 8.98, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate is sourced from PubChem (CID 135773561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).