[(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate

C22H26O6S2 — CID 15195802

IUPAC[(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3C[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C22H26O6S2/c1-15-3-7-19(8-4-15)29(23,24)27-14-18-11-17-12-21(18)22(13-17)28-30(25,26)20-9-5-16(2)6-10-20/h3-10,17-18,21-22H,11-14H2,1-2H3/t17-,18-,21-,22-/m1/s1
InChIKeyLZNCDALZPSZJOB-MCEIDBOGSA-N
MW450.58 g/mol
LogP3.83
Rot. Bonds7

About [(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate

[(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate (PubChem CID 15195802) has the molecular formula C22H26O6S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is [(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
PubChem CID15195802
Molecular FormulaC22H26O6S2
Molecular Weight450.58 g/mol
Exact Mass450.12
IUPAC Name[(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3C[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C22H26O6S2/c1-15-3-7-19(8-4-15)29(23,24)27-14-18-11-17-12-21(18)22(13-17)28-30(25,26)20-9-5-16(2)6-10-20/h3-10,17-18,21-22H,11-14H2,1-2H3/t17-,18-,21-,22-/m1/s1
InChIKeyLZNCDALZPSZJOB-MCEIDBOGSA-N
XLogP3.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo[2.2.1]hept-2-yl 4-methylbenzenesulfonate
CID 289150
Bicyclo[2.2.1]hept-5-ene-2,3-diylbis(methylene) bis(4-methylbenzenesulfonate)
CID 420983
1-Tricyclo[3.2.1.02,4]octanylmethyl 4-methylbenzenesulfonate
CID 372433
7,7-Dimethoxy-2-norbornyl tosylate
CID 300986
Bornyl tosylate
CID 12537124
(1,2,3,4-Tetrahydro-1,4-methanonaphthalene-2,3-diyl)bis(methylene) bis(4-methylbenzene-1-sulfonate)
CID 299883
[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-3a-methyl-3-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-6-yl]methyl 4-methylbenzenesulfonate
CID 386133
6-Fluorobicyclo[2.2.1]hept-2-yl 4-methylbenzene-1-sulfonate
CID 548756
[(2R,6R)-6-fluoro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 2780754
[3-[(4-Methylphenyl)sulfonyloxymethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl 4-methylbenzenesulfonate
CID 425388
(3-Hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate
CID 2825185
Decahydronaphthalen-1-yl 4-methylbenzene-1-sulfonate
CID 268170

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate (CID 15195802) is [(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3C[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C3)cc1.
What is the InChIKey of [(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The InChIKey is LZNCDALZPSZJOB-MCEIDBOGSA-N. The full InChI is InChI=1S/C22H26O6S2/c1-15-3-7-19(8-4-15)29(23,24)27-14-18-11-17-12-21(18)22(13-17)28-30(25,26)20-9-5-16(2)6-10-20/h3-10,17-18,21-22H,11-14H2,1-2H3/t17-,18-,21-,22-/m1/s1.
What are the key properties of [(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
[(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate has a molecular weight of 450.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15195802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).