(4-trimethylsilylphenyl)methyl phenylmethanesulfonate

C17H22O3SSi — CID 142689932

IUPAC(4-trimethylsilylphenyl)methyl phenylmethanesulfonate
SMILESC[Si](C)(C)c1ccc(COS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C17H22O3SSi/c1-22(2,3)17-11-9-15(10-12-17)13-20-21(18,19)14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyDHYJALKOFRDKBZ-UHFFFAOYSA-N
MW334.51 g/mol
LogP3.28
Rot. Bonds6

About (4-trimethylsilylphenyl)methyl phenylmethanesulfonate

(4-trimethylsilylphenyl)methyl phenylmethanesulfonate (PubChem CID 142689932) has the molecular formula C17H22O3SSi and a molecular weight of 334.51 g/mol. Its IUPAC name is (4-trimethylsilylphenyl)methyl phenylmethanesulfonate.

Molecular Properties

Compound Name(4-trimethylsilylphenyl)methyl phenylmethanesulfonate
PubChem CID142689932
Molecular FormulaC17H22O3SSi
Molecular Weight334.51 g/mol
Exact Mass334.11
IUPAC Name(4-trimethylsilylphenyl)methyl phenylmethanesulfonate
SMILESC[Si](C)(C)c1ccc(COS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C17H22O3SSi/c1-22(2,3)17-11-9-15(10-12-17)13-20-21(18,19)14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyDHYJALKOFRDKBZ-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

sodium benzyl phenylmethanesulfonate
CID 22169271
2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate
CID 71344720
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
phenylmethoxysulfonylmethanesulfonic acid
CID 86632337
2,3-dimethylbutyl phenylmethanesulfonate
CID 87723436
[(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate
CID 139625793
benzyl methanesulfonate;formaldehyde
CID 175233269
benzylsulfonyloxymethylphosphonic acid
CID 87100261
benzyl (2,6-dinitrophenyl)methanesulfonate
CID 174459116
benzyl hydrogen sulfate
CID 20818
(tetraphenyl-λ5-phosphanyl) phenylmethanesulfonate
CID 139767697

Frequently Asked Questions

What is the IUPAC name of (4-trimethylsilylphenyl)methyl phenylmethanesulfonate?
The IUPAC name of (4-trimethylsilylphenyl)methyl phenylmethanesulfonate (CID 142689932) is (4-trimethylsilylphenyl)methyl phenylmethanesulfonate.
What is the SMILES notation for (4-trimethylsilylphenyl)methyl phenylmethanesulfonate?
The canonical SMILES for (4-trimethylsilylphenyl)methyl phenylmethanesulfonate is C[Si](C)(C)c1ccc(COS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (4-trimethylsilylphenyl)methyl phenylmethanesulfonate?
The InChIKey is DHYJALKOFRDKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3SSi/c1-22(2,3)17-11-9-15(10-12-17)13-20-21(18,19)14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3.
What are the key properties of (4-trimethylsilylphenyl)methyl phenylmethanesulfonate?
(4-trimethylsilylphenyl)methyl phenylmethanesulfonate has a molecular weight of 334.51 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-trimethylsilylphenyl)methyl phenylmethanesulfonate is sourced from PubChem (CID 142689932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).