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

C19H25FO5SSi — CID 90224547

IUPAC3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]propyl-dimethoxy-methylsilane
SMILESCO[Si](C)(CCCOc1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1)OC
InChIInChI=1S/C19H25FO5SSi/c1-23-27(3,24-2)14-4-13-25-18-9-5-16(6-10-18)15-26(21,22)19-11-7-17(20)8-12-19/h5-12H,4,13-15H2,1-3H3
InChIKeyGKYLVLDJSVHDRO-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.93
Rot. Bonds10

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

3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]propyl-dimethoxy-methylsilane (PubChem CID 90224547) has the molecular formula C19H25FO5SSi and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]propyl-dimethoxy-methylsilane.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]propyl-dimethoxy-methylsilane
PubChem CID90224547
Molecular FormulaC19H25FO5SSi
Molecular Weight412.56 g/mol
Exact Mass412.12
IUPAC Name3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]propyl-dimethoxy-methylsilane
SMILESCO[Si](C)(CCCOc1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1)OC
InChIInChI=1S/C19H25FO5SSi/c1-23-27(3,24-2)14-4-13-25-18-9-5-16(6-10-18)15-26(21,22)19-11-7-17(20)8-12-19/h5-12H,4,13-15H2,1-3H3
InChIKeyGKYLVLDJSVHDRO-UHFFFAOYSA-N
XLogP3.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]propyl-dimethoxy-methylsilane?
The IUPAC name of 3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]propyl-dimethoxy-methylsilane (CID 90224547) is 3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]propyl-dimethoxy-methylsilane.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]propyl-dimethoxy-methylsilane?
The canonical SMILES for 3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]propyl-dimethoxy-methylsilane is CO[Si](C)(CCCOc1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1)OC.
What is the InChIKey of 3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]propyl-dimethoxy-methylsilane?
The InChIKey is GKYLVLDJSVHDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FO5SSi/c1-23-27(3,24-2)14-4-13-25-18-9-5-16(6-10-18)15-26(21,22)19-11-7-17(20)8-12-19/h5-12H,4,13-15H2,1-3H3.
What are the key properties of 3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]propyl-dimethoxy-methylsilane?
3-[4-[(4-fluorophenyl)sulfonylmethyl]phenoxy]propyl-dimethoxy-methylsilane has a molecular weight of 412.56 g/mol, XLogP of 3.93, 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]propyl-dimethoxy-methylsilane is sourced from PubChem (CID 90224547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).