4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate

C17H30O4SSi — CID 15760345

IUPAC4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)CCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C17H30O4SSi/c1-14-8-10-16(11-9-14)22(18,19)21-15(2)12-13-20-23(6,7)17(3,4)5/h8-11,15H,12-13H2,1-7H3
InChIKeyPOKPZVNLNHPQPQ-UHFFFAOYSA-N
MW358.58 g/mol
LogP4.50
Rot. Bonds7

About 4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate

4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate (PubChem CID 15760345) has the molecular formula C17H30O4SSi and a molecular weight of 358.58 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate
PubChem CID15760345
Molecular FormulaC17H30O4SSi
Molecular Weight358.58 g/mol
Exact Mass358.16
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)CCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C17H30O4SSi/c1-14-8-10-16(11-9-14)22(18,19)21-15(2)12-13-20-23(6,7)17(3,4)5/h8-11,15H,12-13H2,1-7H3
InChIKeyPOKPZVNLNHPQPQ-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.58
LogP ≤ 54.50
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 4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate (CID 15760345) is 4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)CCO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate?
The InChIKey is POKPZVNLNHPQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4SSi/c1-14-8-10-16(11-9-14)22(18,19)21-15(2)12-13-20-23(6,7)17(3,4)5/h8-11,15H,12-13H2,1-7H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate?
4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate has a molecular weight of 358.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 15760345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).