5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate

C18H32O4SSi — CID 13055688

IUPAC5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C18H32O4SSi/c1-16-10-12-17(13-11-16)23(19,20)21-14-8-7-9-15-22-24(5,6)18(2,3)4/h10-13H,7-9,14-15H2,1-6H3
InChIKeyVPISBPKRWWKGDV-UHFFFAOYSA-N
MW372.60 g/mol
LogP4.89
Rot. Bonds9

About 5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate

5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate (PubChem CID 13055688) has the molecular formula C18H32O4SSi and a molecular weight of 372.60 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate
PubChem CID13055688
Molecular FormulaC18H32O4SSi
Molecular Weight372.60 g/mol
Exact Mass372.18
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C18H32O4SSi/c1-16-10-12-17(13-11-16)23(19,20)21-14-8-7-9-15-22-24(5,6)18(2,3)4/h10-13H,7-9,14-15H2,1-6H3
InChIKeyVPISBPKRWWKGDV-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.60
LogP ≤ 54.89
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate (CID 13055688) is 5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate?
The InChIKey is VPISBPKRWWKGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4SSi/c1-16-10-12-17(13-11-16)23(19,20)21-14-8-7-9-15-22-24(5,6)18(2,3)4/h10-13H,7-9,14-15H2,1-6H3.
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate?
5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate has a molecular weight of 372.60 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13055688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).