tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate

C21H36O4SSi — CID 101051233

IUPACtert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate
SMILESCc1ccc(S(=O)C[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H36O4SSi/c1-16-10-12-18(13-11-16)26(23)15-17(14-19(22)24-20(2,3)4)25-27(8,9)21(5,6)7/h10-13,17H,14-15H2,1-9H3/t17-,26?/m1/s1
InChIKeyLPQXUTNCOIIUJE-SIHBAMTISA-N
MW412.67 g/mol
LogP5.22
Rot. Bonds7

About tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate

tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate (PubChem CID 101051233) has the molecular formula C21H36O4SSi and a molecular weight of 412.67 g/mol. Its IUPAC name is tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate
PubChem CID101051233
Molecular FormulaC21H36O4SSi
Molecular Weight412.67 g/mol
Exact Mass412.21
IUPAC Nametert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate
SMILESCc1ccc(S(=O)C[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H36O4SSi/c1-16-10-12-18(13-11-16)26(23)15-17(14-19(22)24-20(2,3)4)25-27(8,9)21(5,6)7/h10-13,17H,14-15H2,1-9H3/t17-,26?/m1/s1
InChIKeyLPQXUTNCOIIUJE-SIHBAMTISA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 55.22
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 tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate?
The IUPAC name of tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate (CID 101051233) is tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate.
What is the SMILES notation for tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate?
The canonical SMILES for tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate is Cc1ccc(S(=O)C[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate?
The InChIKey is LPQXUTNCOIIUJE-SIHBAMTISA-N. The full InChI is InChI=1S/C21H36O4SSi/c1-16-10-12-18(13-11-16)26(23)15-17(14-19(22)24-20(2,3)4)25-27(8,9)21(5,6)7/h10-13,17H,14-15H2,1-9H3/t17-,26?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate?
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate has a molecular weight of 412.67 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanoate is sourced from PubChem (CID 101051233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).