[3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane

C20H27FO5SSi — CID 90224548

IUPAC[3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane
SMILESCO[Si](C)(CC(C)COc1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1)OC
InChIInChI=1S/C20H27FO5SSi/c1-16(15-28(4,24-2)25-3)13-26-19-9-5-17(6-10-19)14-27(22,23)20-11-7-18(21)8-12-20/h5-12,16H,13-15H2,1-4H3
InChIKeyKGTJHRSGLCQXNV-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.18
Rot. Bonds10

About [3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane

[3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane (PubChem CID 90224548) has the molecular formula C20H27FO5SSi and a molecular weight of 426.58 g/mol. Its IUPAC name is [3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane.

Molecular Properties

Compound Name[3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane
PubChem CID90224548
Molecular FormulaC20H27FO5SSi
Molecular Weight426.58 g/mol
Exact Mass426.13
IUPAC Name[3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane
SMILESCO[Si](C)(CC(C)COc1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1)OC
InChIInChI=1S/C20H27FO5SSi/c1-16(15-28(4,24-2)25-3)13-26-19-9-5-17(6-10-19)14-27(22,23)20-11-7-18(21)8-12-20/h5-12,16H,13-15H2,1-4H3
InChIKeyKGTJHRSGLCQXNV-UHFFFAOYSA-N
XLogP4.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane?
The IUPAC name of [3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane (CID 90224548) is [3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane.
What is the SMILES notation for [3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane?
The canonical SMILES for [3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane is CO[Si](C)(CC(C)COc1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1)OC.
What is the InChIKey of [3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane?
The InChIKey is KGTJHRSGLCQXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FO5SSi/c1-16(15-28(4,24-2)25-3)13-26-19-9-5-17(6-10-19)14-27(22,23)20-11-7-18(21)8-12-20/h5-12,16H,13-15H2,1-4H3.
What are the key properties of [3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane?
[3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane has a molecular weight of 426.58 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]-2-methylpropyl]-dimethoxy-methylsilane is sourced from PubChem (CID 90224548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).