[3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate

C30H61O6PS — CID 150670763

IUPAC[3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OP(=O)(OCCC)OC(=O)OC(C)C
InChIInChI=1S/C30H61O6PS/c1-7-10-12-14-16-17-18-19-21-23-26-38-29(24-22-20-15-13-11-8-2)28(6)35-37(32,33-25-9-3)36-30(31)34-27(4)5/h27-29H,7-26H2,1-6H3
InChIKeyJFVBZVCLHIWEKH-UHFFFAOYSA-N
MW580.85 g/mol
LogP11.26
Rot. Bonds27

About [3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate

[3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate (PubChem CID 150670763) has the molecular formula C30H61O6PS and a molecular weight of 580.85 g/mol. Its IUPAC name is [3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate.

Molecular Properties

Compound Name[3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate
PubChem CID150670763
Molecular FormulaC30H61O6PS
Molecular Weight580.85 g/mol
Exact Mass580.39
IUPAC Name[3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OP(=O)(OCCC)OC(=O)OC(C)C
InChIInChI=1S/C30H61O6PS/c1-7-10-12-14-16-17-18-19-21-23-26-38-29(24-22-20-15-13-11-8-2)28(6)35-37(32,33-25-9-3)36-30(31)34-27(4)5/h27-29H,7-26H2,1-6H3
InChIKeyJFVBZVCLHIWEKH-UHFFFAOYSA-N
XLogP11.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate
CID 150931568
3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284301
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162
3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate
CID 54210753
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate
CID 54196659
2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
CID 152650381
[2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium
CID 140991708
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
[1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid
CID 54239098

Frequently Asked Questions

What is the IUPAC name of [3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate?
The IUPAC name of [3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate (CID 150670763) is [3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate.
What is the SMILES notation for [3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate?
The canonical SMILES for [3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate is CCCCCCCCCCCCSC(CCCCCCCC)C(C)OP(=O)(OCCC)OC(=O)OC(C)C.
What is the InChIKey of [3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate?
The InChIKey is JFVBZVCLHIWEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61O6PS/c1-7-10-12-14-16-17-18-19-21-23-26-38-29(24-22-20-15-13-11-8-2)28(6)35-37(32,33-25-9-3)36-30(31)34-27(4)5/h27-29H,7-26H2,1-6H3.
What are the key properties of [3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate?
[3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate has a molecular weight of 580.85 g/mol, XLogP of 11.26, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate is sourced from PubChem (CID 150670763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).