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

C18H37O4PS — CID 70636987

IUPAC4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
SMILESCCCCCCCCCCCCCCCCCCOP1(=O)OSO1
InChIInChI=1S/C18H37O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(19)21-24-22-23/h2-18H2,1H3
InChIKeyOSGORIAPMUTNMK-UHFFFAOYSA-N
MW380.53 g/mol
LogP7.98
Rot. Bonds18

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

4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide (PubChem CID 70636987) has the molecular formula C18H37O4PS and a molecular weight of 380.53 g/mol. Its IUPAC name is 4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide.

Molecular Properties

Compound Name4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
PubChem CID70636987
Molecular FormulaC18H37O4PS
Molecular Weight380.53 g/mol
Exact Mass380.22
IUPAC Name4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
SMILESCCCCCCCCCCCCCCCCCCOP1(=O)OSO1
InChIInChI=1S/C18H37O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(19)21-24-22-23/h2-18H2,1H3
InChIKeyOSGORIAPMUTNMK-UHFFFAOYSA-N
XLogP7.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 57.98
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-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
CID 70636781
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-heptacosoxyheptacosane
CID 57287180

Frequently Asked Questions

What is the IUPAC name of 4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide?
The IUPAC name of 4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide (CID 70636987) is 4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide.
What is the SMILES notation for 4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide?
The canonical SMILES for 4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide is CCCCCCCCCCCCCCCCCCOP1(=O)OSO1.
What is the InChIKey of 4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide?
The InChIKey is OSGORIAPMUTNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(19)21-24-22-23/h2-18H2,1H3.
What are the key properties of 4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide?
4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide has a molecular weight of 380.53 g/mol, XLogP of 7.98, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide is sourced from PubChem (CID 70636987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).