phenyl dipropoxyphosphorylmethanesulfonate

C13H21O6PS — CID 21323898

IUPACphenyl dipropoxyphosphorylmethanesulfonate
SMILESCCCOP(=O)(CS(=O)(=O)Oc1ccccc1)OCCC
InChIInChI=1S/C13H21O6PS/c1-3-10-17-20(14,18-11-4-2)12-21(15,16)19-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyWUBMXXAPTNWDIZ-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.40
Rot. Bonds10

About phenyl dipropoxyphosphorylmethanesulfonate

phenyl dipropoxyphosphorylmethanesulfonate (PubChem CID 21323898) has the molecular formula C13H21O6PS and a molecular weight of 336.35 g/mol. Its IUPAC name is phenyl dipropoxyphosphorylmethanesulfonate.

Molecular Properties

Compound Namephenyl dipropoxyphosphorylmethanesulfonate
PubChem CID21323898
Molecular FormulaC13H21O6PS
Molecular Weight336.35 g/mol
Exact Mass336.08
IUPAC Namephenyl dipropoxyphosphorylmethanesulfonate
SMILESCCCOP(=O)(CS(=O)(=O)Oc1ccccc1)OCCC
InChIInChI=1S/C13H21O6PS/c1-3-10-17-20(14,18-11-4-2)12-21(15,16)19-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyWUBMXXAPTNWDIZ-UHFFFAOYSA-N
XLogP3.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl dipropoxyphosphorylmethanesulfonate?
The IUPAC name of phenyl dipropoxyphosphorylmethanesulfonate (CID 21323898) is phenyl dipropoxyphosphorylmethanesulfonate.
What is the SMILES notation for phenyl dipropoxyphosphorylmethanesulfonate?
The canonical SMILES for phenyl dipropoxyphosphorylmethanesulfonate is CCCOP(=O)(CS(=O)(=O)Oc1ccccc1)OCCC.
What is the InChIKey of phenyl dipropoxyphosphorylmethanesulfonate?
The InChIKey is WUBMXXAPTNWDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O6PS/c1-3-10-17-20(14,18-11-4-2)12-21(15,16)19-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of phenyl dipropoxyphosphorylmethanesulfonate?
phenyl dipropoxyphosphorylmethanesulfonate has a molecular weight of 336.35 g/mol, XLogP of 3.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl dipropoxyphosphorylmethanesulfonate is sourced from PubChem (CID 21323898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).