3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane

C16H35O3PS2 — CID 173420087

IUPAC3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)SS
InChIInChI=1S/C16H35O3PS2/c1-5-9-11-15(7-3)13-18-20(17,22-21)19-14-16(8-4)12-10-6-2/h15-16,21H,5-14H2,1-4H3
InChIKeyPVAURMALLJVMOL-UHFFFAOYSA-N
MW370.56 g/mol
LogP7.14
Rot. Bonds15

About 3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane

3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane (PubChem CID 173420087) has the molecular formula C16H35O3PS2 and a molecular weight of 370.56 g/mol. Its IUPAC name is 3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane.

Molecular Properties

Compound Name3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
PubChem CID173420087
Molecular FormulaC16H35O3PS2
Molecular Weight370.56 g/mol
Exact Mass370.18
IUPAC Name3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)SS
InChIInChI=1S/C16H35O3PS2/c1-5-9-11-15(7-3)13-18-20(17,22-21)19-14-16(8-4)12-10-6-2/h15-16,21H,5-14H2,1-4H3
InChIKeyPVAURMALLJVMOL-UHFFFAOYSA-N
XLogP7.14
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
magnesium bis(2-ethylhexyl) phosphate
CID 23071492
CID 87184341
CID 87184341
CID 131883274
CID 131883274
bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate
CID 16704221
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
CID 54607094
CID 54607094
bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate
CID 169438347
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
bis(2-ethylhexyl) trimethylsilyl phosphate
CID 21351371

Frequently Asked Questions

What is the IUPAC name of 3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
The IUPAC name of 3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane (CID 173420087) is 3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane.
What is the SMILES notation for 3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
The canonical SMILES for 3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane is CCCCC(CC)COP(=O)(OCC(CC)CCCC)SS.
What is the InChIKey of 3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
The InChIKey is PVAURMALLJVMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O3PS2/c1-5-9-11-15(7-3)13-18-20(17,22-21)19-14-16(8-4)12-10-6-2/h15-16,21H,5-14H2,1-4H3.
What are the key properties of 3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane has a molecular weight of 370.56 g/mol, XLogP of 7.14, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane is sourced from PubChem (CID 173420087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).