[6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate

C22H26O6S2 — CID 2802968

IUPAC[6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC3CC(OS(=O)(=O)c4ccc(C)cc4)C2C3)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
InChIKeyLZNCDALZPSZJOB-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.83
Rot. Bonds7

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

[6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate (PubChem CID 2802968) has the molecular formula C22H26O6S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is [6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
PubChem CID2802968
Molecular FormulaC22H26O6S2
Molecular Weight450.58 g/mol
Exact Mass450.12
IUPAC Name[6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC3CC(OS(=O)(=O)c4ccc(C)cc4)C2C3)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
InChIKeyLZNCDALZPSZJOB-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate (CID 2802968) is [6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC3CC(OS(=O)(=O)c4ccc(C)cc4)C2C3)cc1.
What is the InChIKey of [6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The InChIKey is LZNCDALZPSZJOB-UHFFFAOYSA-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.
What are the key properties of [6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
[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 [6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2802968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).