2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid

C18H22O6SSi — CID 23034522

IUPAC2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(O[Si](C)(C)C)C(=O)O)cc2)cc1
InChIInChI=1S/C18H22O6SSi/c1-13-5-11-16(12-6-13)25(21,22)23-15-9-7-14(8-10-15)17(18(19)20)24-26(2,3)4/h5-12,17H,1-4H3,(H,19,20)
InChIKeyXFENMVACIYHPEK-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.74
Rot. Bonds7

About 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid

2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid (PubChem CID 23034522) has the molecular formula C18H22O6SSi and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid
PubChem CID23034522
Molecular FormulaC18H22O6SSi
Molecular Weight394.52 g/mol
Exact Mass394.09
IUPAC Name2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(O[Si](C)(C)C)C(=O)O)cc2)cc1
InChIInChI=1S/C18H22O6SSi/c1-13-5-11-16(12-6-13)25(21,22)23-15-9-7-14(8-10-15)17(18(19)20)24-26(2,3)4/h5-12,17H,1-4H3,(H,19,20)
InChIKeyXFENMVACIYHPEK-UHFFFAOYSA-N
XLogP3.74
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 87297484
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296864
[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] benzenesulfonate
CID 87297324
[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 102123720
[4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate
CID 87297778
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate
CID 102435186
2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid
CID 23034212
[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 102414473

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid (CID 23034522) is 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid is Cc1ccc(S(=O)(=O)Oc2ccc(C(O[Si](C)(C)C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid?
The InChIKey is XFENMVACIYHPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6SSi/c1-13-5-11-16(12-6-13)25(21,22)23-15-9-7-14(8-10-15)17(18(19)20)24-26(2,3)4/h5-12,17H,1-4H3,(H,19,20).
What are the key properties of 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid?
2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid has a molecular weight of 394.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid is sourced from PubChem (CID 23034522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).