[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate

C16H26ClFO4SSi — CID 78160515

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCCC(OS(C)(=O)=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H26ClFO4SSi/c1-16(2,3)24(5,6)21-10-9-15(22-23(4,19)20)12-7-8-13(17)14(18)11-12/h7-8,11,15H,9-10H2,1-6H3
InChIKeyRJHWZAHPWNOXOM-UHFFFAOYSA-N
MW396.98 g/mol
LogP4.91
Rot. Bonds7

About [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate

[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate (PubChem CID 78160515) has the molecular formula C16H26ClFO4SSi and a molecular weight of 396.98 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate
PubChem CID78160515
Molecular FormulaC16H26ClFO4SSi
Molecular Weight396.98 g/mol
Exact Mass396.10
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCCC(OS(C)(=O)=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H26ClFO4SSi/c1-16(2,3)24(5,6)21-10-9-15(22-23(4,19)20)12-7-8-13(17)14(18)11-12/h7-8,11,15H,9-10H2,1-6H3
InChIKeyRJHWZAHPWNOXOM-UHFFFAOYSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.98
LogP ≤ 54.91
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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Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate (CID 78160515) is [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate is CC(C)(C)[Si](C)(C)OCCC(OS(C)(=O)=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate?
The InChIKey is RJHWZAHPWNOXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClFO4SSi/c1-16(2,3)24(5,6)21-10-9-15(22-23(4,19)20)12-7-8-13(17)14(18)11-12/h7-8,11,15H,9-10H2,1-6H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate?
[3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate has a molecular weight of 396.98 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propyl] methanesulfonate is sourced from PubChem (CID 78160515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).