(1-methyl-2-adamantyl) 4-methylbenzenesulfonate

C18H24O3S — CID 12697521

IUPAC(1-methyl-2-adamantyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC4CC(C3)CC2(C)C4)cc1
InChIInChI=1S/C18H24O3S/c1-12-3-5-16(6-4-12)22(19,20)21-17-15-8-13-7-14(9-15)11-18(17,2)10-13/h3-6,13-15,17H,7-11H2,1-2H3
InChIKeyFEJCZHIOTQPBPV-UHFFFAOYSA-N
MW320.45 g/mol
LogP3.92
Rot. Bonds3

About (1-methyl-2-adamantyl) 4-methylbenzenesulfonate

(1-methyl-2-adamantyl) 4-methylbenzenesulfonate (PubChem CID 12697521) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is (1-methyl-2-adamantyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-methyl-2-adamantyl) 4-methylbenzenesulfonate
PubChem CID12697521
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name(1-methyl-2-adamantyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC4CC(C3)CC2(C)C4)cc1
InChIInChI=1S/C18H24O3S/c1-12-3-5-16(6-4-12)22(19,20)21-17-15-8-13-7-14(9-15)11-18(17,2)10-13/h3-6,13-15,17H,7-11H2,1-2H3
InChIKeyFEJCZHIOTQPBPV-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

Benzenepropanol, gamma-phenyl-, 1-(4-methylbenzenesulfonate)
CID 22225869
(1S,2R,5S)-(+)-Menthyl (R)-p-toluenesulfinate
CID 10968417
(1R,2S,5R)-(-)-Menthyl (S)-p-toluenesulfinate
CID 329519
5-Tert-butyl-2-phenylcyclohexyl 4-methylbenzenesulfonate
CID 420294
1-Bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate
CID 2802952
1-Adamantylmethyl 4-methylbenzenesulfonate
CID 2802936
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfonate
CID 5337675
4-Methylcyclohexyl 4-methylbenzenesulfonate
CID 241377
2-Isopropyl-5-methylcyclohexyl 4-methylbenzenesulfonate
CID 586629
(S)-((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl) 4-methylbenzenesulfinate
CID 10613745
4-t-Butylcyclohexyl para-toluenesulfonate
CID 12602932
[(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate
CID 3246441

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-adamantyl) 4-methylbenzenesulfonate?
The IUPAC name of (1-methyl-2-adamantyl) 4-methylbenzenesulfonate (CID 12697521) is (1-methyl-2-adamantyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-methyl-2-adamantyl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-methyl-2-adamantyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3CC4CC(C3)CC2(C)C4)cc1.
What is the InChIKey of (1-methyl-2-adamantyl) 4-methylbenzenesulfonate?
The InChIKey is FEJCZHIOTQPBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-12-3-5-16(6-4-12)22(19,20)21-17-15-8-13-7-14(9-15)11-18(17,2)10-13/h3-6,13-15,17H,7-11H2,1-2H3.
What are the key properties of (1-methyl-2-adamantyl) 4-methylbenzenesulfonate?
(1-methyl-2-adamantyl) 4-methylbenzenesulfonate has a molecular weight of 320.45 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-adamantyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 12697521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).