[methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate

C20H37O3PS — CID 141245724

IUPAC[methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate
SMILESCC(C)CP(C)(CC(C)C)(CC(C)C)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H37O3PS/c1-17(2)13-24(7,14-18(3)4,15-19(5)6)23-25(21,22)16-20-11-9-8-10-12-20/h8-12,17-19H,13-16H2,1-7H3
InChIKeyZOSQNIJJGCYHQH-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.60
Rot. Bonds10

About [methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate

[methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate (PubChem CID 141245724) has the molecular formula C20H37O3PS and a molecular weight of 388.55 g/mol. Its IUPAC name is [methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate.

Molecular Properties

Compound Name[methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate
PubChem CID141245724
Molecular FormulaC20H37O3PS
Molecular Weight388.55 g/mol
Exact Mass388.22
IUPAC Name[methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate
SMILESCC(C)CP(C)(CC(C)C)(CC(C)C)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H37O3PS/c1-17(2)13-24(7,14-18(3)4,15-19(5)6)23-25(21,22)16-20-11-9-8-10-12-20/h8-12,17-19H,13-16H2,1-7H3
InChIKeyZOSQNIJJGCYHQH-UHFFFAOYSA-N
XLogP5.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate 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

(tetraethyl-λ5-phosphanyl) phenylmethanesulfonate
CID 141195623
(tetraphenyl-λ5-phosphanyl) phenylmethanesulfonate
CID 139767697
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate
CID 141260248
benzylsulfonyl acetate
CID 18539477
2,3-dimethylbutyl phenylmethanesulfonate
CID 87723436
1-cyanopropyl phenylmethanesulfonate
CID 11031968
1,3-dihydroisoindol-2-yl phenylmethanesulfonate
CID 141069223
sodium benzyl phenylmethanesulfonate
CID 22169271
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
2,2-dimethoxyethylsulfonylmethylbenzene
CID 66221543
N-(2-chloropropyl)-1-phenylmethanesulfonamide
CID 65033175

Frequently Asked Questions

What is the IUPAC name of [methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate?
The IUPAC name of [methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate (CID 141245724) is [methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate.
What is the SMILES notation for [methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate?
The canonical SMILES for [methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate is CC(C)CP(C)(CC(C)C)(CC(C)C)OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of [methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate?
The InChIKey is ZOSQNIJJGCYHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37O3PS/c1-17(2)13-24(7,14-18(3)4,15-19(5)6)23-25(21,22)16-20-11-9-8-10-12-20/h8-12,17-19H,13-16H2,1-7H3.
What are the key properties of [methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate?
[methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate has a molecular weight of 388.55 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate is sourced from PubChem (CID 141245724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).