[4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone

C19H23O4PS — CID 54471577

IUPAC[4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone
SMILESCCCSP(=O)(OCC)Oc1ccc(C(=O)c2ccccc2)cc1C
InChIInChI=1S/C19H23O4PS/c1-4-13-25-24(21,22-5-2)23-18-12-11-17(14-15(18)3)19(20)16-9-7-6-8-10-16/h6-12,14H,4-5,13H2,1-3H3
InChIKeyXISRPAWMWPXTMU-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.89
Rot. Bonds9

About [4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone

[4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone (PubChem CID 54471577) has the molecular formula C19H23O4PS and a molecular weight of 378.43 g/mol. Its IUPAC name is [4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone
PubChem CID54471577
Molecular FormulaC19H23O4PS
Molecular Weight378.43 g/mol
Exact Mass378.11
IUPAC Name[4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone
SMILESCCCSP(=O)(OCC)Oc1ccc(C(=O)c2ccccc2)cc1C
InChIInChI=1S/C19H23O4PS/c1-4-13-25-24(21,22-5-2)23-18-12-11-17(14-15(18)3)19(20)16-9-7-6-8-10-16/h6-12,14H,4-5,13H2,1-3H3
InChIKeyXISRPAWMWPXTMU-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.89
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

[3,5-dimethyl-4-[propan-2-yloxy(propylsulfanyl)phosphoryl]oxyphenyl]-phenylmethanone
CID 54287518
[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid
CID 175221165
5-[ethoxy(propylsulfanyl)phosphoryl]oxy-1,3-dimethyl-2-methylsulfanylbenzene
CID 21432667
methyl N-[[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]carbamate
CID 57018896
1,4-dichloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 21489075
ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate
CID 88711045
diethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane;[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 87802798
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene
CID 12881481
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 13272083
1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]-N-methoxyethanimine
CID 88711008
(4-ethoxy-2,5-dimethylphenyl)-phenylmethanone
CID 82628812
(4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19181764

Frequently Asked Questions

What is the IUPAC name of [4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone?
The IUPAC name of [4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone (CID 54471577) is [4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone.
What is the SMILES notation for [4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone?
The canonical SMILES for [4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone is CCCSP(=O)(OCC)Oc1ccc(C(=O)c2ccccc2)cc1C.
What is the InChIKey of [4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone?
The InChIKey is XISRPAWMWPXTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23O4PS/c1-4-13-25-24(21,22-5-2)23-18-12-11-17(14-15(18)3)19(20)16-9-7-6-8-10-16/h6-12,14H,4-5,13H2,1-3H3.
What are the key properties of [4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone?
[4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone has a molecular weight of 378.43 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone is sourced from PubChem (CID 54471577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).