[3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate

C18H24O4SSi — CID 91257186

IUPAC[3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cccc(CO[Si](C)(C)C)c2)cc1
InChIInChI=1S/C18H24O4SSi/c1-15-8-10-18(11-9-15)23(19,20)21-13-16-6-5-7-17(12-16)14-22-24(2,3)4/h5-12H,13-14H2,1-4H3
InChIKeyAPGBQKRGZOBKME-UHFFFAOYSA-N
MW364.54 g/mol
LogP4.25
Rot. Bonds7

About [3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate

[3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate (PubChem CID 91257186) has the molecular formula C18H24O4SSi and a molecular weight of 364.54 g/mol. Its IUPAC name is [3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate
PubChem CID91257186
Molecular FormulaC18H24O4SSi
Molecular Weight364.54 g/mol
Exact Mass364.12
IUPAC Name[3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cccc(CO[Si](C)(C)C)c2)cc1
InChIInChI=1S/C18H24O4SSi/c1-15-8-10-18(11-9-15)23(19,20)21-13-16-6-5-7-17(12-16)14-22-24(2,3)4/h5-12H,13-14H2,1-4H3
InChIKeyAPGBQKRGZOBKME-UHFFFAOYSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 54.25
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-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
(5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate
CID 170902191
trimethyl-[(4-methylphenyl)methoxy]silane
CID 13063937
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 10328359
(3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate
CID 118407559
(6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate
CID 90419545
trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 88550534
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of [3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate (CID 91257186) is [3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2cccc(CO[Si](C)(C)C)c2)cc1.
What is the InChIKey of [3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate?
The InChIKey is APGBQKRGZOBKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4SSi/c1-15-8-10-18(11-9-15)23(19,20)21-13-16-6-5-7-17(12-16)14-22-24(2,3)4/h5-12H,13-14H2,1-4H3.
What are the key properties of [3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate?
[3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate has a molecular weight of 364.54 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 91257186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).