3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid

C26H51O5PS — CID 172743982

IUPAC3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
SMILESCCCCCCCCCCCCSC(CCCCC)C(C)OCC(OCCC)(P=O)C(=O)O
InChIInChI=1S/C26H51O5PS/c1-5-8-10-11-12-13-14-15-16-18-21-33-24(19-17-9-6-2)23(4)30-22-26(32-29,25(27)28)31-20-7-3/h23-24H,5-22H2,1-4H3,(H,27,28)
InChIKeyJOTAUPDWGNIPKP-UHFFFAOYSA-N
MW506.73 g/mol
LogP8.49
Rot. Bonds25

About 3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid

3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid (PubChem CID 172743982) has the molecular formula C26H51O5PS and a molecular weight of 506.73 g/mol. Its IUPAC name is 3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid.

Molecular Properties

Compound Name3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
PubChem CID172743982
Molecular FormulaC26H51O5PS
Molecular Weight506.73 g/mol
Exact Mass506.32
IUPAC Name3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
SMILESCCCCCCCCCCCCSC(CCCCC)C(C)OCC(OCCC)(P=O)C(=O)O
InChIInChI=1S/C26H51O5PS/c1-5-8-10-11-12-13-14-15-16-18-21-33-24(19-17-9-6-2)23(4)30-22-26(32-29,25(27)28)31-20-7-3/h23-24H,5-22H2,1-4H3,(H,27,28)
InChIKeyJOTAUPDWGNIPKP-UHFFFAOYSA-N
XLogP8.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
CID 152650381
[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium
CID 151725753
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899
methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151858715
methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151961669
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate
CID 150759844
[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
CID 154131748
[1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium
CID 151051096

Frequently Asked Questions

What is the IUPAC name of 3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid?
The IUPAC name of 3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid (CID 172743982) is 3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid.
What is the SMILES notation for 3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid?
The canonical SMILES for 3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid is CCCCCCCCCCCCSC(CCCCC)C(C)OCC(OCCC)(P=O)C(=O)O.
What is the InChIKey of 3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid?
The InChIKey is JOTAUPDWGNIPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51O5PS/c1-5-8-10-11-12-13-14-15-16-18-21-33-24(19-17-9-6-2)23(4)30-22-26(32-29,25(27)28)31-20-7-3/h23-24H,5-22H2,1-4H3,(H,27,28).
What are the key properties of 3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid?
3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid has a molecular weight of 506.73 g/mol, XLogP of 8.49, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid is sourced from PubChem (CID 172743982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).