tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate

C16H22O5S — CID 57478434

IUPACtert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2CC(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C16H22O5S/c1-11-5-7-14(8-6-11)22(18,19)21-13-9-12(10-13)15(17)20-16(2,3)4/h5-8,12-13H,9-10H2,1-4H3
InChIKeyXRAKRCWHGGQELJ-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate

tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate (PubChem CID 57478434) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
PubChem CID57478434
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Nametert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2CC(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C16H22O5S/c1-11-5-7-14(8-6-11)22(18,19)21-13-9-12(10-13)15(17)20-16(2,3)4/h5-8,12-13H,9-10H2,1-4H3
InChIKeyXRAKRCWHGGQELJ-UHFFFAOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
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)sulfonyloxycyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate (CID 57478434) is tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate is Cc1ccc(S(=O)(=O)OC2CC(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate?
The InChIKey is XRAKRCWHGGQELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-11-5-7-14(8-6-11)22(18,19)21-13-9-12(10-13)15(17)20-16(2,3)4/h5-8,12-13H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate?
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate has a molecular weight of 326.41 g/mol, XLogP of 2.82, 4 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)sulfonyloxycyclobutane-1-carboxylate is sourced from PubChem (CID 57478434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).