4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide

C12H25O4PS — CID 70636781

IUPAC4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
SMILESCCCCCCCCCCCCOP1(=O)OSO1
InChIInChI=1S/C12H25O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(13)15-18-16-17/h2-12H2,1H3
InChIKeyMKWVSCVHPDJYNG-UHFFFAOYSA-N
MW296.37 g/mol
LogP5.64
Rot. Bonds12

About 4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide

4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide (PubChem CID 70636781) has the molecular formula C12H25O4PS and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide.

Molecular Properties

Compound Name4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
PubChem CID70636781
Molecular FormulaC12H25O4PS
Molecular Weight296.37 g/mol
Exact Mass296.12
IUPAC Name4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
SMILESCCCCCCCCCCCCOP1(=O)OSO1
InChIInChI=1S/C12H25O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(13)15-18-16-17/h2-12H2,1H3
InChIKeyMKWVSCVHPDJYNG-UHFFFAOYSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
CID 70636987
2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
CID 141080121
1-methoxyhexacosane
CID 20780514
(8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
CID 101182232
azane;1-methoxydodecane
CID 174553670
decane;ruthenium
CID 160818595
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
1,7-dimethyl-3-octadecoxy-2,4-dioxa-1-azonia-3λ5-phosphabicyclo[3.2.2]nonane 3-oxide
CID 69009643
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-decoxydocosane
CID 87077677

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide?
The IUPAC name of 4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide (CID 70636781) is 4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide.
What is the SMILES notation for 4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide?
The canonical SMILES for 4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide is CCCCCCCCCCCCOP1(=O)OSO1.
What is the InChIKey of 4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide?
The InChIKey is MKWVSCVHPDJYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(13)15-18-16-17/h2-12H2,1H3.
What are the key properties of 4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide?
4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide has a molecular weight of 296.37 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide is sourced from PubChem (CID 70636781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).