tert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate

C22H28O5S — CID 58234340

IUPACtert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](CC(=O)OC(C)(C)C)Cc2ccccc2)cc1
InChIInChI=1S/C22H28O5S/c1-17-10-12-20(13-11-17)28(24,25)26-16-19(14-18-8-6-5-7-9-18)15-21(23)27-22(2,3)4/h5-13,19H,14-16H2,1-4H3/t19-/m1/s1
InChIKeyBHUQUEMDYWGFCL-LJQANCHMSA-N
MW404.53 g/mol
LogP4.29
Rot. Bonds8

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

tert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate (PubChem CID 58234340) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate
PubChem CID58234340
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Nametert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](CC(=O)OC(C)(C)C)Cc2ccccc2)cc1
InChIInChI=1S/C22H28O5S/c1-17-10-12-20(13-11-17)28(24,25)26-16-19(14-18-8-6-5-7-9-18)15-21(23)27-22(2,3)4/h5-13,19H,14-16H2,1-4H3/t19-/m1/s1
InChIKeyBHUQUEMDYWGFCL-LJQANCHMSA-N
XLogP4.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.29
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 (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate?
The IUPAC name of tert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate (CID 58234340) is tert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate.
What is the SMILES notation for tert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate?
The canonical SMILES for tert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate is Cc1ccc(S(=O)(=O)OC[C@@H](CC(=O)OC(C)(C)C)Cc2ccccc2)cc1.
What is the InChIKey of tert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate?
The InChIKey is BHUQUEMDYWGFCL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28O5S/c1-17-10-12-20(13-11-17)28(24,25)26-16-19(14-18-8-6-5-7-9-18)15-21(23)27-22(2,3)4/h5-13,19H,14-16H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate?
tert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate has a molecular weight of 404.53 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate is sourced from PubChem (CID 58234340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).