tris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate

C36H57Mo12O43PS3-72 — CID 139204550

IUPACtris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate
SMILESCCCC[S@+](C)c1ccc(OC)cc1.CCCC[S@+](C)c1ccc(OC)cc1.CCCC[S@@+](C)c1ccc(OC)cc1.O=P([O-])([O-])[O-].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2]
InChIInChI=1S/3C12H19OS.12Mo.H3O4P.36O/c3*1-4-5-10-14(3)12-8-6-11(13-2)7-9-12;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*6-9H,4-5,10H2,1-3H3;;;;;;;;;;;;;(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q3*+1;;;;;;;;;;;;;;36*-2/p-3/t3*14-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m100................................................./s1
InChIKeyHGMMATGQVNCQPD-DEDHMIDISA-K
MW2456.26 g/mol
LogP2.18
Rot. Bonds15

About tris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate

tris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate (PubChem CID 139204550) has the molecular formula C36H57Mo12O43PS3-72 and a molecular weight of 2456.26 g/mol. Its IUPAC name is tris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate.

Molecular Properties

Compound Nametris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate
PubChem CID139204550
Molecular FormulaC36H57Mo12O43PS3-72
Molecular Weight2456.26 g/mol
Exact Mass2479.02
IUPAC Nametris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate
SMILESCCCC[S@+](C)c1ccc(OC)cc1.CCCC[S@+](C)c1ccc(OC)cc1.CCCC[S@@+](C)c1ccc(OC)cc1.O=P([O-])([O-])[O-].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2]
InChIInChI=1S/3C12H19OS.12Mo.H3O4P.36O/c3*1-4-5-10-14(3)12-8-6-11(13-2)7-9-12;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*6-9H,4-5,10H2,1-3H3;;;;;;;;;;;;;(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q3*+1;;;;;;;;;;;;;;36*-2/p-3/t3*14-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m100................................................./s1
InChIKeyHGMMATGQVNCQPD-DEDHMIDISA-K
XLogP2.18
TPSA1139.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5002456.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis((4-methoxyphenyl)-diphenylsulfanium)
CID 173331709
(4-methoxyphenyl)-dioxido-oxo-λ5-phosphane
CID 7004098
1-butylsulfonyl-4-methoxybenzene
CID 12696371
1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 145063136
1-(4-methoxyphenyl)hexane-1,2-dione
CID 122382011
tributyl-(4-methoxyphenyl)stannane
CID 2762547
1-methoxy-4-tetradecoxybenzene
CID 91712423
N-ethyl-4-methoxybenzeneamine oxide
CID 163504281
[hydroxy(oxido)phosphoryl] hydrogen phosphate;bis((4-methoxyphenyl)methylazanium)
CID 139085147
1,4-dimethoxybenzene;octan-3-one
CID 174621330
5-(4-methoxyphenyl)nonan-5-ol
CID 15695648
methanesulfonoperoxoate;(4-methoxyphenyl)-dimethylsulfanium
CID 159375698

Frequently Asked Questions

What is the IUPAC name of tris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate?
The IUPAC name of tris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate (CID 139204550) is tris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate.
What is the SMILES notation for tris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate?
The canonical SMILES for tris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate is CCCC[S@+](C)c1ccc(OC)cc1.CCCC[S@+](C)c1ccc(OC)cc1.CCCC[S@@+](C)c1ccc(OC)cc1.O=P([O-])([O-])[O-].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].
What is the InChIKey of tris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate?
The InChIKey is HGMMATGQVNCQPD-DEDHMIDISA-K. The full InChI is InChI=1S/3C12H19OS.12Mo.H3O4P.36O/c3*1-4-5-10-14(3)12-8-6-11(13-2)7-9-12;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*6-9H,4-5,10H2,1-3H3;;;;;;;;;;;;;(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q3*+1;;;;;;;;;;;;;;36*-2/p-3/t3*14-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m100................................................./s1.
What are the key properties of tris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate?
tris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate has a molecular weight of 2456.26 g/mol, XLogP of 2.18, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butyl-(4-methoxyphenyl)-methylsulfanium);molybdenum;(oxygen(2-));phosphate is sourced from PubChem (CID 139204550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).