tert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate

C15H22O5S — CID 91522955

IUPACtert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate
SMILESCc1ccc(S(=O)(=O)OC(C)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H22O5S/c1-11-6-8-13(9-7-11)21(17,18)20-12(2)10-14(16)19-15(3,4)5/h6-9,12H,10H2,1-5H3
InChIKeyOUAYBOVRRNECHM-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.82
Rot. Bonds5

About tert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate

tert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate (PubChem CID 91522955) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is tert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate
PubChem CID91522955
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Nametert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate
SMILESCc1ccc(S(=O)(=O)OC(C)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H22O5S/c1-11-6-8-13(9-7-11)21(17,18)20-12(2)10-14(16)19-15(3,4)5/h6-9,12H,10H2,1-5H3
InChIKeyOUAYBOVRRNECHM-UHFFFAOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate?
The IUPAC name of tert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate (CID 91522955) is tert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate.
What is the SMILES notation for tert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate?
The canonical SMILES for tert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate is Cc1ccc(S(=O)(=O)OC(C)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate?
The InChIKey is OUAYBOVRRNECHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-11-6-8-13(9-7-11)21(17,18)20-12(2)10-14(16)19-15(3,4)5/h6-9,12H,10H2,1-5H3.
What are the key properties of tert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate?
tert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate has a molecular weight of 314.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate is sourced from PubChem (CID 91522955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).