tris(2-methylpropyl)silyl benzenesulfonate

C18H32O3SSi — CID 21103001

IUPACtris(2-methylpropyl)silyl benzenesulfonate
SMILESCC(C)C[Si](CC(C)C)(CC(C)C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H32O3SSi/c1-15(2)12-23(13-16(3)4,14-17(5)6)21-22(19,20)18-10-8-7-9-11-18/h7-11,15-17H,12-14H2,1-6H3
InChIKeyIPPZNGMEKBVRIL-UHFFFAOYSA-N
MW356.60 g/mol
LogP5.31
Rot. Bonds9

About tris(2-methylpropyl)silyl benzenesulfonate

tris(2-methylpropyl)silyl benzenesulfonate (PubChem CID 21103001) has the molecular formula C18H32O3SSi and a molecular weight of 356.60 g/mol. Its IUPAC name is tris(2-methylpropyl)silyl benzenesulfonate.

Molecular Properties

Compound Nametris(2-methylpropyl)silyl benzenesulfonate
PubChem CID21103001
Molecular FormulaC18H32O3SSi
Molecular Weight356.60 g/mol
Exact Mass356.18
IUPAC Nametris(2-methylpropyl)silyl benzenesulfonate
SMILESCC(C)C[Si](CC(C)C)(CC(C)C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H32O3SSi/c1-15(2)12-23(13-16(3)4,14-17(5)6)21-22(19,20)18-10-8-7-9-11-18/h7-11,15-17H,12-14H2,1-6H3
InChIKeyIPPZNGMEKBVRIL-UHFFFAOYSA-N
XLogP5.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trimethylsilylmethyl benzenesulfonate
CID 23238373
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
2-(2-methylpropoxy)ethyl benzenesulfonate
CID 139894281
[dimethyl(2-phenylethyl)silyl] benzenesulfonate
CID 87329787
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
pentan-2-yl benzenesulfonate
CID 89440209
2-propan-2-yloxyethyl benzenesulfonate
CID 141202169
azane;6-methylheptyl benzenesulfonate
CID 166707110
sodium sulfido benzenesulfonate
CID 58825267
2-methylpropyl 4-phenylbenzenesulfonate
CID 139894245
CID 172832432
CID 172832432

Frequently Asked Questions

What is the IUPAC name of tris(2-methylpropyl)silyl benzenesulfonate?
The IUPAC name of tris(2-methylpropyl)silyl benzenesulfonate (CID 21103001) is tris(2-methylpropyl)silyl benzenesulfonate.
What is the SMILES notation for tris(2-methylpropyl)silyl benzenesulfonate?
The canonical SMILES for tris(2-methylpropyl)silyl benzenesulfonate is CC(C)C[Si](CC(C)C)(CC(C)C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of tris(2-methylpropyl)silyl benzenesulfonate?
The InChIKey is IPPZNGMEKBVRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3SSi/c1-15(2)12-23(13-16(3)4,14-17(5)6)21-22(19,20)18-10-8-7-9-11-18/h7-11,15-17H,12-14H2,1-6H3.
What are the key properties of tris(2-methylpropyl)silyl benzenesulfonate?
tris(2-methylpropyl)silyl benzenesulfonate has a molecular weight of 356.60 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylpropyl)silyl benzenesulfonate is sourced from PubChem (CID 21103001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).