[4-(disulfanyl)phenyl] dipropyl phosphate

C12H19O4PS2 — CID 88748446

IUPAC[4-(disulfanyl)phenyl] dipropyl phosphate
SMILESCCCOP(=O)(OCCC)Oc1ccc(SS)cc1
InChIInChI=1S/C12H19O4PS2/c1-3-9-14-17(13,15-10-4-2)16-11-5-7-12(19-18)8-6-11/h5-8,18H,3-4,9-10H2,1-2H3
InChIKeyVPFIVSUHUYLSSB-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.96
Rot. Bonds9

About [4-(disulfanyl)phenyl] dipropyl phosphate

[4-(disulfanyl)phenyl] dipropyl phosphate (PubChem CID 88748446) has the molecular formula C12H19O4PS2 and a molecular weight of 322.39 g/mol. Its IUPAC name is [4-(disulfanyl)phenyl] dipropyl phosphate.

Molecular Properties

Compound Name[4-(disulfanyl)phenyl] dipropyl phosphate
PubChem CID88748446
Molecular FormulaC12H19O4PS2
Molecular Weight322.39 g/mol
Exact Mass322.05
IUPAC Name[4-(disulfanyl)phenyl] dipropyl phosphate
SMILESCCCOP(=O)(OCCC)Oc1ccc(SS)cc1
InChIInChI=1S/C12H19O4PS2/c1-3-9-14-17(13,15-10-4-2)16-11-5-7-12(19-18)8-6-11/h5-8,18H,3-4,9-10H2,1-2H3
InChIKeyVPFIVSUHUYLSSB-UHFFFAOYSA-N
XLogP4.96
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

didodecyl (4-methylphenyl) phosphate
CID 22637276
dipropoxyphosphoryl [phenoxy(propoxy)phosphoryl] propyl phosphate
CID 3058504
(4-fluoro-3-methylphenyl) dipropyl phosphate
CID 118592987
heptyl pentyl phenyl phosphate
CID 21454681
didecyl (4-nitrophenyl) phosphate
CID 71347067
dibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate
CID 169438155
hexyl diphenyl phosphate
CID 13389453
8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
CID 118862448
diethyl (4-formylphenyl) phosphate
CID 10539111
dimethyl (4-methylsulfanylphenyl) phosphate
CID 18621
tris[4-(1,1-dihydroxybutyl)phenyl] phosphate
CID 141394170
ethyl bis(4-hydroxyphenyl) phosphate
CID 137357860

Frequently Asked Questions

What is the IUPAC name of [4-(disulfanyl)phenyl] dipropyl phosphate?
The IUPAC name of [4-(disulfanyl)phenyl] dipropyl phosphate (CID 88748446) is [4-(disulfanyl)phenyl] dipropyl phosphate.
What is the SMILES notation for [4-(disulfanyl)phenyl] dipropyl phosphate?
The canonical SMILES for [4-(disulfanyl)phenyl] dipropyl phosphate is CCCOP(=O)(OCCC)Oc1ccc(SS)cc1.
What is the InChIKey of [4-(disulfanyl)phenyl] dipropyl phosphate?
The InChIKey is VPFIVSUHUYLSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O4PS2/c1-3-9-14-17(13,15-10-4-2)16-11-5-7-12(19-18)8-6-11/h5-8,18H,3-4,9-10H2,1-2H3.
What are the key properties of [4-(disulfanyl)phenyl] dipropyl phosphate?
[4-(disulfanyl)phenyl] dipropyl phosphate has a molecular weight of 322.39 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(disulfanyl)phenyl] dipropyl phosphate is sourced from PubChem (CID 88748446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).