[3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone

C21H27O4PS — CID 54287518

IUPAC[3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone
SMILESCCCSP(=O)(Oc1c(C)cc(C(=O)c2ccccc2)cc1C)OC(C)C
InChIInChI=1S/C21H27O4PS/c1-6-12-27-26(23,24-15(2)3)25-21-16(4)13-19(14-17(21)5)20(22)18-10-8-7-9-11-18/h7-11,13-15H,6,12H2,1-5H3
InChIKeyRVEMWTLEOCVLMN-UHFFFAOYSA-N
MW406.48 g/mol
LogP6.59
Rot. Bonds9

About [3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone

[3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone (PubChem CID 54287518) has the molecular formula C21H27O4PS and a molecular weight of 406.48 g/mol. Its IUPAC name is [3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone
PubChem CID54287518
Molecular FormulaC21H27O4PS
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name[3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone
SMILESCCCSP(=O)(Oc1c(C)cc(C(=O)c2ccccc2)cc1C)OC(C)C
InChIInChI=1S/C21H27O4PS/c1-6-12-27-26(23,24-15(2)3)25-21-16(4)13-19(14-17(21)5)20(22)18-10-8-7-9-11-18/h7-11,13-15H,6,12H2,1-5H3
InChIKeyRVEMWTLEOCVLMN-UHFFFAOYSA-N
XLogP6.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 56.59
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

[4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone
CID 54471577
[3,5-di(propan-2-yloxy)phenyl]-phenylmethanone
CID 67418850
[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid
CID 175221165
sodium [4-benzoyl-2-(diethylaminomethyl)-6-methylphenyl] phenyl phosphate
CID 158754586
diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 87802798
(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343
[4-[(4-benzoylphenoxy)-propylphosphoryl]oxyphenyl]-phenylmethanone
CID 87136573
5-[ethoxy(propylsulfanyl)phosphoryl]oxy-1,3-dimethyl-2-methylsulfanylbenzene
CID 21432667
2-di(propan-2-yloxy)phosphorylsulfanyl-2-methyl-1,3-diphenylpropan-1-one
CID 11223893
2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile
CID 13392532
diphenylmethanone;propan-1-amine
CID 174497329
diphenylmethanone;ethyl 3-amino-2-hydroxypropanoate
CID 174970352

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone?
The IUPAC name of [3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone (CID 54287518) is [3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone.
What is the SMILES notation for [3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone?
The canonical SMILES for [3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone is CCCSP(=O)(Oc1c(C)cc(C(=O)c2ccccc2)cc1C)OC(C)C.
What is the InChIKey of [3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone?
The InChIKey is RVEMWTLEOCVLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O4PS/c1-6-12-27-26(23,24-15(2)3)25-21-16(4)13-19(14-17(21)5)20(22)18-10-8-7-9-11-18/h7-11,13-15H,6,12H2,1-5H3.
What are the key properties of [3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone?
[3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone has a molecular weight of 406.48 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone is sourced from PubChem (CID 54287518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).