1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one

C15H24O4SSi — CID 11221197

IUPAC1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one
SMILESCC(C)(C)[Si](C)(C)OCC(=O)[13CH2]S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H24O4SSi/c1-15(2,3)21(4,5)19-11-13(16)12-20(17,18)14-9-7-6-8-10-14/h6-10H,11-12H2,1-5H3/i12+1
InChIKeyIFCSRMRDDGAGFU-HNHCFKFXSA-N
MW329.50 g/mol
LogP3.05
Rot. Bonds6

About 1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one

1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one (PubChem CID 11221197) has the molecular formula C15H24O4SSi and a molecular weight of 329.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one
PubChem CID11221197
Molecular FormulaC15H24O4SSi
Molecular Weight329.50 g/mol
Exact Mass329.12
IUPAC Name1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one
SMILESCC(C)(C)[Si](C)(C)OCC(=O)[13CH2]S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H24O4SSi/c1-15(2,3)21(4,5)19-11-13(16)12-20(17,18)14-9-7-6-8-10-14/h6-10H,11-12H2,1-5H3/i12+1
InChIKeyIFCSRMRDDGAGFU-HNHCFKFXSA-N
XLogP3.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one (CID 11221197) is 1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one is CC(C)(C)[Si](C)(C)OCC(=O)[13CH2]S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one?
The InChIKey is IFCSRMRDDGAGFU-HNHCFKFXSA-N. The full InChI is InChI=1S/C15H24O4SSi/c1-15(2,3)21(4,5)19-11-13(16)12-20(17,18)14-9-7-6-8-10-14/h6-10H,11-12H2,1-5H3/i12+1.
What are the key properties of 1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one?
1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one has a molecular weight of 329.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy(113C)propan-2-one is sourced from PubChem (CID 11221197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).