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

C19H26O4SSi — CID 87297324

IUPAC[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate
SMILESCC(C)C(O[Si](C)(C)C)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H26O4SSi/c1-15(2)19(23-25(3,4)5)16-11-13-17(14-12-16)22-24(20,21)18-9-7-6-8-10-18/h6-15,19H,1-5H3
InChIKeyRIDQLOXILCOXMX-UHFFFAOYSA-N
MW378.57 g/mol
LogP5.00
Rot. Bonds7

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

[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate (PubChem CID 87297324) has the molecular formula C19H26O4SSi and a molecular weight of 378.57 g/mol. Its IUPAC name is [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate
PubChem CID87297324
Molecular FormulaC19H26O4SSi
Molecular Weight378.57 g/mol
Exact Mass378.13
IUPAC Name[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate
SMILESCC(C)C(O[Si](C)(C)C)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H26O4SSi/c1-15(2)19(23-25(3,4)5)16-11-13-17(14-12-16)22-24(20,21)18-9-7-6-8-10-18/h6-15,19H,1-5H3
InChIKeyRIDQLOXILCOXMX-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.57
LogP ≤ 55.00
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] 4-methylbenzenesulfonate
CID 87298443
[4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate
CID 87297778
[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate
CID 87298537
2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid
CID 23034522
[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 102414473
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] benzenesulfonate
CID 87367432
[4-[(1R)-1-hydroxy-2-(1-phenylethylamino)ethyl]phenyl] benzenesulfonate
CID 87367120
methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
CID 10766425
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 87367413
[[4-(benzenesulfonyloxy)phenyl]-cyanomethyl] acetate
CID 87298311
(6-methyl-3-pyridinyl) benzenesulfonate
CID 10538577
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate?
The IUPAC name of [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate (CID 87297324) is [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate is CC(C)C(O[Si](C)(C)C)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate?
The InChIKey is RIDQLOXILCOXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4SSi/c1-15(2)19(23-25(3,4)5)16-11-13-17(14-12-16)22-24(20,21)18-9-7-6-8-10-18/h6-15,19H,1-5H3.
What are the key properties of [4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate?
[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate has a molecular weight of 378.57 g/mol, XLogP of 5.00, 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] benzenesulfonate is sourced from PubChem (CID 87297324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).