1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one

C19H32O4SSi — CID 11760799

IUPAC1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one
SMILESCC(C)(C)[Si](C)(C)OCCCCCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H32O4SSi/c1-19(2,3)25(4,5)23-15-11-7-8-12-17(20)16-24(21,22)18-13-9-6-10-14-18/h6,9-10,13-14H,7-8,11-12,15-16H2,1-5H3
InChIKeyMBHNEQQPASUEMV-UHFFFAOYSA-N
MW384.61 g/mol
LogP4.61
Rot. Bonds10

About 1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one

1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one (PubChem CID 11760799) has the molecular formula C19H32O4SSi and a molecular weight of 384.61 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one
PubChem CID11760799
Molecular FormulaC19H32O4SSi
Molecular Weight384.61 g/mol
Exact Mass384.18
IUPAC Name1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one
SMILESCC(C)(C)[Si](C)(C)OCCCCCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H32O4SSi/c1-19(2,3)25(4,5)23-15-11-7-8-12-17(20)16-24(21,22)18-13-9-6-10-14-18/h6,9-10,13-14H,7-8,11-12,15-16H2,1-5H3
InChIKeyMBHNEQQPASUEMV-UHFFFAOYSA-N
XLogP4.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one (CID 11760799) is 1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one is CC(C)(C)[Si](C)(C)OCCCCCC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one?
The InChIKey is MBHNEQQPASUEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4SSi/c1-19(2,3)25(4,5)23-15-11-7-8-12-17(20)16-24(21,22)18-13-9-6-10-14-18/h6,9-10,13-14H,7-8,11-12,15-16H2,1-5H3.
What are the key properties of 1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one?
1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one has a molecular weight of 384.61 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-one is sourced from PubChem (CID 11760799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).