(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate

C17H26O3S — CID 586629

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC(C)CCC2C(C)C)cc1
InChIInChI=1S/C17H26O3S/c1-12(2)16-10-7-14(4)11-17(16)20-21(18,19)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3
InChIKeyXVOCEKOSQBFFHW-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.16
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate

(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate (PubChem CID 586629) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
PubChem CID586629
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC(C)CCC2C(C)C)cc1
InChIInChI=1S/C17H26O3S/c1-12(2)16-10-7-14(4)11-17(16)20-21(18,19)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3
InChIKeyXVOCEKOSQBFFHW-UHFFFAOYSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.16
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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate
CID 59886152
(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
CID 159643939
4-methyl-N-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]benzenesulfonamide
CID 164677819
4-methyl-N-[methyl-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-oxo-λ6-sulfanylidene]benzenesulfonamide
CID 11728401
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 3572871
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4177280
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclopenta-2,4-diene-1-sulfonate
CID 101180673
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylphenyl)acetate
CID 23517331
(5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate
CID 13159706
(S)-(4-methylphenyl)-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 98346337

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate (CID 586629) is (5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC(C)CCC2C(C)C)cc1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate?
The InChIKey is XVOCEKOSQBFFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-12(2)16-10-7-14(4)11-17(16)20-21(18,19)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate?
(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate has a molecular weight of 310.46 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 586629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).