[3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate

C26H32O6S2 — CID 3942895

IUPAC[3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23CC4CC(C2)CC(COS(=O)(=O)c2ccc(C)cc2)(C4)C3)cc1
InChIInChI=1S/C26H32O6S2/c1-19-3-7-23(8-4-19)33(27,28)31-17-25-12-21-11-22(13-25)15-26(14-21,16-25)18-32-34(29,30)24-9-5-20(2)6-10-24/h3-10,21-22H,11-18H2,1-2H3
InChIKeyVHYGSWGBJYAMHK-UHFFFAOYSA-N
MW504.67 g/mol
LogP5.00
Rot. Bonds8

About [3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate

[3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate (PubChem CID 3942895) has the molecular formula C26H32O6S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is [3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate
PubChem CID3942895
Molecular FormulaC26H32O6S2
Molecular Weight504.67 g/mol
Exact Mass504.16
IUPAC Name[3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23CC4CC(C2)CC(COS(=O)(=O)c2ccc(C)cc2)(C4)C3)cc1
InChIInChI=1S/C26H32O6S2/c1-19-3-7-23(8-4-19)33(27,28)31-17-25-12-21-11-22(13-25)15-26(14-21,16-25)18-32-34(29,30)24-9-5-20(2)6-10-24/h3-10,21-22H,11-18H2,1-2H3
InChIKeyVHYGSWGBJYAMHK-UHFFFAOYSA-N
XLogP5.00
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 55.00
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 [3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate (CID 3942895) is [3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC23CC4CC(C2)CC(COS(=O)(=O)c2ccc(C)cc2)(C4)C3)cc1.
What is the InChIKey of [3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate?
The InChIKey is VHYGSWGBJYAMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6S2/c1-19-3-7-23(8-4-19)33(27,28)31-17-25-12-21-11-22(13-25)15-26(14-21,16-25)18-32-34(29,30)24-9-5-20(2)6-10-24/h3-10,21-22H,11-18H2,1-2H3.
What are the key properties of [3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate?
[3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate has a molecular weight of 504.67 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylphenyl)sulfonyloxymethyl]-1-adamantyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 3942895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).