methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane

C20H37O3PS — CID 174735726

IUPACmethyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane
SMILESCC(C)CP(CC(C)C)CC(C)C.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H27P.C8H10O3S/c1-10(2)7-13(8-11(3)4)9-12(5)6;1-7-3-5-8(6-4-7)12(9,10)11-2/h10-12H,7-9H2,1-6H3;3-6H,1-2H3
InChIKeyACUMQXLOGAQYBU-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.77
Rot. Bonds8

About methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane

methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane (PubChem CID 174735726) has the molecular formula C20H37O3PS and a molecular weight of 388.55 g/mol. Its IUPAC name is methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane.

Molecular Properties

Compound Namemethyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane
PubChem CID174735726
Molecular FormulaC20H37O3PS
Molecular Weight388.55 g/mol
Exact Mass388.22
IUPAC Namemethyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane
SMILESCC(C)CP(CC(C)C)CC(C)C.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H27P.C8H10O3S/c1-10(2)7-13(8-11(3)4)9-12(5)6;1-7-3-5-8(6-4-7)12(9,10)11-2/h10-12H,7-9H2,1-6H3;3-6H,1-2H3
InChIKeyACUMQXLOGAQYBU-UHFFFAOYSA-N
XLogP5.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
chloromethylbenzene;methyl 4-methylbenzenesulfonate
CID 174804366
deuteriomethyl 4-methylbenzenesulfonate
CID 129134824
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate
CID 89415026
methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
CID 158325152

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane?
The IUPAC name of methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane (CID 174735726) is methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane.
What is the SMILES notation for methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane?
The canonical SMILES for methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane is CC(C)CP(CC(C)C)CC(C)C.COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane?
The InChIKey is ACUMQXLOGAQYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27P.C8H10O3S/c1-10(2)7-13(8-11(3)4)9-12(5)6;1-7-3-5-8(6-4-7)12(9,10)11-2/h10-12H,7-9H2,1-6H3;3-6H,1-2H3.
What are the key properties of methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane?
methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane has a molecular weight of 388.55 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane is sourced from PubChem (CID 174735726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).