[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate

C20H28O4SSi — CID 87298443

IUPAC[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(O[Si](C)(C)C)C(C)C)cc2)cc1
InChIInChI=1S/C20H28O4SSi/c1-15(2)20(24-26(4,5)6)17-9-11-18(12-10-17)23-25(21,22)19-13-7-16(3)8-14-19/h7-15,20H,1-6H3
InChIKeyBUICECIAXYNWSH-UHFFFAOYSA-N
MW392.59 g/mol
LogP5.31
Rot. Bonds7

About [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate

[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 87298443) has the molecular formula C20H28O4SSi and a molecular weight of 392.59 g/mol. Its IUPAC name is [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate
PubChem CID87298443
Molecular FormulaC20H28O4SSi
Molecular Weight392.59 g/mol
Exact Mass392.15
IUPAC Name[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(O[Si](C)(C)C)C(C)C)cc2)cc1
InChIInChI=1S/C20H28O4SSi/c1-15(2)20(24-26(4,5)6)17-9-11-18(12-10-17)23-25(21,22)19-13-7-16(3)8-14-19/h7-15,20H,1-6H3
InChIKeyBUICECIAXYNWSH-UHFFFAOYSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.31
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'}

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Related Compounds

[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate
CID 87297324
2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid
CID 23034522
[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 87297484
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296864
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 102123720
[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 102414473
[3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87297713
[4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate
CID 87297778
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate
CID 167343884
[4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
CID 87296705

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate (CID 87298443) is [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(O[Si](C)(C)C)C(C)C)cc2)cc1.
What is the InChIKey of [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is BUICECIAXYNWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4SSi/c1-15(2)20(24-26(4,5)6)17-9-11-18(12-10-17)23-25(21,22)19-13-7-16(3)8-14-19/h7-15,20H,1-6H3.
What are the key properties of [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate?
[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 392.59 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87298443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).