tert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C24H30O5S — CID 139796984

IUPACtert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2C(=O)OC(C)(C)C)C2C4C=CC(C4)C32)cc1
InChIInChI=1S/C24H30O5S/c1-13-5-9-16(10-6-13)30(26,27)29-22-18-12-17(21(22)23(25)28-24(2,3)4)19-14-7-8-15(11-14)20(18)19/h5-10,14-15,17-22H,11-12H2,1-4H3
InChIKeyNAGGDMWEKAODSD-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

tert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 139796984) has the molecular formula C24H30O5S and a molecular weight of 430.57 g/mol. Its IUPAC name is tert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID139796984
Molecular FormulaC24H30O5S
Molecular Weight430.57 g/mol
Exact Mass430.18
IUPAC Nametert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2C(=O)OC(C)(C)C)C2C4C=CC(C4)C32)cc1
InChIInChI=1S/C24H30O5S/c1-13-5-9-16(10-6-13)30(26,27)29-22-18-12-17(21(22)23(25)28-24(2,3)4)19-14-7-8-15(11-14)20(18)19/h5-10,14-15,17-22H,11-12H2,1-4H3
InChIKeyNAGGDMWEKAODSD-UHFFFAOYSA-N
XLogP4.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of tert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 139796984) is tert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for tert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is Cc1ccc(S(=O)(=O)OC2C3CC(C2C(=O)OC(C)(C)C)C2C4C=CC(C4)C32)cc1.
What is the InChIKey of tert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is NAGGDMWEKAODSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5S/c1-13-5-9-16(10-6-13)30(26,27)29-22-18-12-17(21(22)23(25)28-24(2,3)4)19-14-7-8-15(11-14)20(18)19/h5-10,14-15,17-22H,11-12H2,1-4H3.
What are the key properties of tert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
tert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 430.57 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 139796984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).