1-adamantyl 4-methylbenzenesulfonate

C17H22O3S — CID 4533354

IUPAC1-adamantyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H22O3S/c1-12-2-4-16(5-3-12)21(18,19)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15H,6-11H2,1H3
InChIKeyNXWLBPXMYIJVPC-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.67
Rot. Bonds3

About 1-adamantyl 4-methylbenzenesulfonate

1-adamantyl 4-methylbenzenesulfonate (PubChem CID 4533354) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-adamantyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-adamantyl 4-methylbenzenesulfonate
PubChem CID4533354
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name1-adamantyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H22O3S/c1-12-2-4-16(5-3-12)21(18,19)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15H,6-11H2,1H3
InChIKeyNXWLBPXMYIJVPC-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.67
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-adamantyl 4-methylbenzenesulfonate?
The IUPAC name of 1-adamantyl 4-methylbenzenesulfonate (CID 4533354) is 1-adamantyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-adamantyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-adamantyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-adamantyl 4-methylbenzenesulfonate?
The InChIKey is NXWLBPXMYIJVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-12-2-4-16(5-3-12)21(18,19)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15H,6-11H2,1H3.
What are the key properties of 1-adamantyl 4-methylbenzenesulfonate?
1-adamantyl 4-methylbenzenesulfonate has a molecular weight of 306.43 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 4-methylbenzenesulfonate is sourced from PubChem (CID 4533354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).