tert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate

C22H26ClNO5S — CID 166524858

IUPACtert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCC/C=C/c2cc(Cl)cnc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H26ClNO5S/c1-16-9-11-19(12-10-16)30(26,27)28-13-7-5-6-8-17-14-18(23)15-24-20(17)21(25)29-22(2,3)4/h6,8-12,14-15H,5,7,13H2,1-4H3/b8-6+
InChIKeyOHSJHHRCLJLZCD-SOFGYWHQSA-N
MW451.97 g/mol
LogP5.20
Rot. Bonds8

About tert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate

tert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate (PubChem CID 166524858) has the molecular formula C22H26ClNO5S and a molecular weight of 451.97 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate
PubChem CID166524858
Molecular FormulaC22H26ClNO5S
Molecular Weight451.97 g/mol
Exact Mass451.12
IUPAC Nametert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCC/C=C/c2cc(Cl)cnc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H26ClNO5S/c1-16-9-11-19(12-10-16)30(26,27)28-13-7-5-6-8-17-14-18(23)15-24-20(17)21(25)29-22(2,3)4/h6,8-12,14-15H,5,7,13H2,1-4H3/b8-6+
InChIKeyOHSJHHRCLJLZCD-SOFGYWHQSA-N
XLogP5.20
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.97
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate (CID 166524858) is tert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate is Cc1ccc(S(=O)(=O)OCCC/C=C/c2cc(Cl)cnc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate?
The InChIKey is OHSJHHRCLJLZCD-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H26ClNO5S/c1-16-9-11-19(12-10-16)30(26,27)28-13-7-5-6-8-17-14-18(23)15-24-20(17)21(25)29-22(2,3)4/h6,8-12,14-15H,5,7,13H2,1-4H3/b8-6+.
What are the key properties of tert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate?
tert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate has a molecular weight of 451.97 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-3-[(E)-5-(4-methylphenyl)sulfonyloxypent-1-enyl]pyridine-2-carboxylate is sourced from PubChem (CID 166524858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).