(4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate

C16H28O4SSi — CID 173064331

IUPAC(4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)CC(C)(O[SiH3])C(C)(C)C)cc1
InChIInChI=1S/C16H28O4SSi/c1-12-7-9-14(10-8-12)21(17,18)19-13(2)11-16(6,20-22)15(3,4)5/h7-10,13H,11H2,1-6,22H3
InChIKeyPGSHIWYJBXAUTN-UHFFFAOYSA-N
MW344.55 g/mol
LogP2.58
Rot. Bonds6

About (4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate

(4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate (PubChem CID 173064331) has the molecular formula C16H28O4SSi and a molecular weight of 344.55 g/mol. Its IUPAC name is (4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate
PubChem CID173064331
Molecular FormulaC16H28O4SSi
Molecular Weight344.55 g/mol
Exact Mass344.15
IUPAC Name(4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)CC(C)(O[SiH3])C(C)(C)C)cc1
InChIInChI=1S/C16H28O4SSi/c1-12-7-9-14(10-8-12)21(17,18)19-13(2)11-16(6,20-22)15(3,4)5/h7-10,13H,11H2,1-6,22H3
InChIKeyPGSHIWYJBXAUTN-UHFFFAOYSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate 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

4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate
CID 21485207
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
CID 13213644
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
CID 71682114

Frequently Asked Questions

What is the IUPAC name of (4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate (CID 173064331) is (4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)CC(C)(O[SiH3])C(C)(C)C)cc1.
What is the InChIKey of (4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is PGSHIWYJBXAUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4SSi/c1-12-7-9-14(10-8-12)21(17,18)19-13(2)11-16(6,20-22)15(3,4)5/h7-10,13H,11H2,1-6,22H3.
What are the key properties of (4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate?
(4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 344.55 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 173064331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).