[6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate

C24H28O6S2 — CID 562594

IUPAC[6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC4CC2CC(C3)C4OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H28O6S2/c1-15-3-7-21(8-4-15)31(25,26)29-23-17-11-19-13-18(23)14-20(12-17)24(19)30-32(27,28)22-9-5-16(2)6-10-22/h3-10,17-20,23-24H,11-14H2,1-2H3
InChIKeyFLTIALSBTYRIDX-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.22
Rot. Bonds6

About [6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate

[6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate (PubChem CID 562594) has the molecular formula C24H28O6S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is [6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate
PubChem CID562594
Molecular FormulaC24H28O6S2
Molecular Weight476.62 g/mol
Exact Mass476.13
IUPAC Name[6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC4CC2CC(C3)C4OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H28O6S2/c1-15-3-7-21(8-4-15)31(25,26)29-23-17-11-19-13-18(23)14-20(12-17)24(19)30-32(27,28)22-9-5-16(2)6-10-22/h3-10,17-20,23-24H,11-14H2,1-2H3
InChIKeyFLTIALSBTYRIDX-UHFFFAOYSA-N
XLogP4.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.22
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

Benzenepropanol, gamma-phenyl-, 1-(4-methylbenzenesulfonate)
CID 22225869
1-Adamantylmethyl 4-methylbenzenesulfonate
CID 2802936
Octane-1,8-diol ditosylate
CID 11775401
1-Adamantyl 4-methylbenzenesulfinate
CID 361213
1-Adamantylmethyl 4-methylbenzenesulfinate
CID 361214
2-Adamantyl 4-methylbenzenesulfinate
CID 361215
2-(Trifluoromethyl)-2-adamantyl tosylate
CID 129673171
Cyclohexane-1,4-diyl bis(4-methylbenzenesulfonate)
CID 265410
Adamantan-1-yl 4-methylbenzene-1-sulfonate
CID 4533354
1,5-Cyclooctanediol bis-p-toluenesulfonate
CID 11123264
Adamantan-2-yl 4-methylbenzene-1-sulfonate
CID 12601425
6-(4-Methylphenyl)sulfonyloxyheptan-2-yl 4-methylbenzenesulfonate
CID 12680364

Frequently Asked Questions

What is the IUPAC name of [6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate?
The IUPAC name of [6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate (CID 562594) is [6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3CC4CC2CC(C3)C4OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate?
The InChIKey is FLTIALSBTYRIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6S2/c1-15-3-7-21(8-4-15)31(25,26)29-23-17-11-19-13-18(23)14-20(12-17)24(19)30-32(27,28)22-9-5-16(2)6-10-22/h3-10,17-20,23-24H,11-14H2,1-2H3.
What are the key properties of [6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate?
[6-(4-methylphenyl)sulfonyloxy-2-adamantyl] 4-methylbenzenesulfonate has a molecular weight of 476.62 g/mol, XLogP of 4.22, 6 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-adamantyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 562594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).