6-benzylsulfanylhexoxy-oxido-oxophosphanium

C13H19O3PS — CID 58473223

IUPAC6-benzylsulfanylhexoxy-oxido-oxophosphanium
SMILESO=[P+]([O-])OCCCCCCSCc1ccccc1
InChIInChI=1S/C13H19O3PS/c14-17(15)16-10-6-1-2-7-11-18-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyFBYSIJUCUPDUJZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.51
Rot. Bonds10

About 6-benzylsulfanylhexoxy-oxido-oxophosphanium

6-benzylsulfanylhexoxy-oxido-oxophosphanium (PubChem CID 58473223) has the molecular formula C13H19O3PS and a molecular weight of 286.33 g/mol. Its IUPAC name is 6-benzylsulfanylhexoxy-oxido-oxophosphanium.

Molecular Properties

Compound Name6-benzylsulfanylhexoxy-oxido-oxophosphanium
PubChem CID58473223
Molecular FormulaC13H19O3PS
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name6-benzylsulfanylhexoxy-oxido-oxophosphanium
SMILESO=[P+]([O-])OCCCCCCSCc1ccccc1
InChIInChI=1S/C13H19O3PS/c14-17(15)16-10-6-1-2-7-11-18-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyFBYSIJUCUPDUJZ-UHFFFAOYSA-N
XLogP3.51
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanylhexoxy-oxido-oxophosphanium?
The IUPAC name of 6-benzylsulfanylhexoxy-oxido-oxophosphanium (CID 58473223) is 6-benzylsulfanylhexoxy-oxido-oxophosphanium.
What is the SMILES notation for 6-benzylsulfanylhexoxy-oxido-oxophosphanium?
The canonical SMILES for 6-benzylsulfanylhexoxy-oxido-oxophosphanium is O=[P+]([O-])OCCCCCCSCc1ccccc1.
What is the InChIKey of 6-benzylsulfanylhexoxy-oxido-oxophosphanium?
The InChIKey is FBYSIJUCUPDUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O3PS/c14-17(15)16-10-6-1-2-7-11-18-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2.
What are the key properties of 6-benzylsulfanylhexoxy-oxido-oxophosphanium?
6-benzylsulfanylhexoxy-oxido-oxophosphanium has a molecular weight of 286.33 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanylhexoxy-oxido-oxophosphanium is sourced from PubChem (CID 58473223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).