1-adamantylmethyl 4-methylbenzenesulfonate

C18H24O3S — CID 2802936

IUPAC1-adamantylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H24O3S/c1-13-2-4-17(5-3-13)22(19,20)21-12-18-9-14-6-15(10-18)8-16(7-14)11-18/h2-5,14-16H,6-12H2,1H3
InChIKeySNDZRLLCQXBCQD-UHFFFAOYSA-N
MW320.45 g/mol
LogP3.92
Rot. Bonds4

About 1-adamantylmethyl 4-methylbenzenesulfonate

1-adamantylmethyl 4-methylbenzenesulfonate (PubChem CID 2802936) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 1-adamantylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-adamantylmethyl 4-methylbenzenesulfonate
PubChem CID2802936
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name1-adamantylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H24O3S/c1-13-2-4-17(5-3-13)22(19,20)21-12-18-9-14-6-15(10-18)8-16(7-14)11-18/h2-5,14-16H,6-12H2,1H3
InChIKeySNDZRLLCQXBCQD-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-adamantylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-adamantylmethyl 4-methylbenzenesulfonate (CID 2802936) is 1-adamantylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-adamantylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-adamantylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-adamantylmethyl 4-methylbenzenesulfonate?
The InChIKey is SNDZRLLCQXBCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-13-2-4-17(5-3-13)22(19,20)21-12-18-9-14-6-15(10-18)8-16(7-14)11-18/h2-5,14-16H,6-12H2,1H3.
What are the key properties of 1-adamantylmethyl 4-methylbenzenesulfonate?
1-adamantylmethyl 4-methylbenzenesulfonate has a molecular weight of 320.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2802936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).