2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one

C22H29O4PS — CID 11223893

IUPAC2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one
SMILESCC(C)OP(=O)(OC(C)C)SC(C)(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C22H29O4PS/c1-17(2)25-27(24,26-18(3)4)28-22(5,16-19-12-8-6-9-13-19)21(23)20-14-10-7-11-15-20/h6-15,17-18H,16H2,1-5H3
InChIKeyFVZIRAKPRKTEQJ-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.56
Rot. Bonds10

About 2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one

2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one (PubChem CID 11223893) has the molecular formula C22H29O4PS and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one.

Molecular Properties

Compound Name2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one
PubChem CID11223893
Molecular FormulaC22H29O4PS
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one
SMILESCC(C)OP(=O)(OC(C)C)SC(C)(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C22H29O4PS/c1-17(2)25-27(24,26-18(3)4)28-22(5,16-19-12-8-6-9-13-19)21(23)20-14-10-7-11-15-20/h6-15,17-18H,16H2,1-5H3
InChIKeyFVZIRAKPRKTEQJ-UHFFFAOYSA-N
XLogP6.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
dibenzyl (1-oxo-1-phenylpropan-2-yl) phosphate
CID 59169038
2-diethoxyphosphorylselanyl-2-methyl-1,3-diphenylpropan-1-one
CID 101257767
benzylsulfanyl dipropan-2-yl phosphate
CID 57006297
2-hydroxy-2-methyl-1-phenyl-3-propan-2-yloxypropan-1-one
CID 19878495
2-(2-methylpropoxy)-1,2,3-triphenylpropan-1-one
CID 67441475
2-(2-benzyl-2-hydroxy-3-phenylpropoxy)-1-phenylpropan-1-one
CID 15163839
2-benzyl-2-(dimethylamino)-1,3-diphenylpropan-1-one
CID 19049414
[methyl(propan-2-yloxy)phosphoryl]oxymethylbenzene
CID 87190158
2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid
CID 19764761
2-amino-2-di(propan-2-yloxy)phosphoryl-3-phenylpropanenitrile
CID 15470139
2-methyl-3-phenyl-2-propan-2-yloxypropanamide
CID 142432674

Frequently Asked Questions

What is the IUPAC name of 2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one?
The IUPAC name of 2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one (CID 11223893) is 2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one.
What is the SMILES notation for 2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one?
The canonical SMILES for 2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one is CC(C)OP(=O)(OC(C)C)SC(C)(Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one?
The InChIKey is FVZIRAKPRKTEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29O4PS/c1-17(2)25-27(24,26-18(3)4)28-22(5,16-19-12-8-6-9-13-19)21(23)20-14-10-7-11-15-20/h6-15,17-18H,16H2,1-5H3.
What are the key properties of 2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one?
2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one has a molecular weight of 420.51 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one is sourced from PubChem (CID 11223893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).