1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene

C12H19O3PS — CID 15121849

IUPAC1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene
SMILESCCCCSP(=O)(OC)Oc1ccc(C)cc1
InChIInChI=1S/C12H19O3PS/c1-4-5-10-17-16(13,14-3)15-12-8-6-11(2)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyWCVVXZBCFUVAQV-UHFFFAOYSA-N
MW274.32 g/mol
LogP4.66
Rot. Bonds7

About 1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene

1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene (PubChem CID 15121849) has the molecular formula C12H19O3PS and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene.

Molecular Properties

Compound Name1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene
PubChem CID15121849
Molecular FormulaC12H19O3PS
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC Name1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene
SMILESCCCCSP(=O)(OC)Oc1ccc(C)cc1
InChIInChI=1S/C12H19O3PS/c1-4-5-10-17-16(13,14-3)15-12-8-6-11(2)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyWCVVXZBCFUVAQV-UHFFFAOYSA-N
XLogP4.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 54.66
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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Related Compounds

didodecyl (4-methylphenyl) phosphate
CID 22637276
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
dimagnesium;(4-methylphenyl) phosphate;dichloride
CID 153434110
hexoxy-hydroxy-(4-methylphenoxy)-sulfanylidene-λ5-phosphane
CID 174576787
dodecoxy-hydroxy-(4-methylphenoxy)-sulfanylidene-λ5-phosphane
CID 174560483
decane;1-methyl-4-(4-methylphenoxy)benzene;octane
CID 90840251
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
1-bis(4-methylphenoxy)phosphorylbutan-1-amine
CID 175188483
8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
CID 118862448
2-methoxy-7-[methoxy(propylsulfanyl)phosphoryl]oxy-2,4,4-trimethyl-3H-chromene
CID 15590660

Frequently Asked Questions

What is the IUPAC name of 1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene?
The IUPAC name of 1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene (CID 15121849) is 1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene.
What is the SMILES notation for 1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene?
The canonical SMILES for 1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene is CCCCSP(=O)(OC)Oc1ccc(C)cc1.
What is the InChIKey of 1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene?
The InChIKey is WCVVXZBCFUVAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O3PS/c1-4-5-10-17-16(13,14-3)15-12-8-6-11(2)7-9-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene?
1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene has a molecular weight of 274.32 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butylsulfanyl(methoxy)phosphoryl]oxy-4-methylbenzene is sourced from PubChem (CID 15121849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).