(3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate

C17H26O3S — CID 54092669

IUPAC(3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCC(C)(C(C)C)C2)cc1
InChIInChI=1S/C17H26O3S/c1-13(2)17(4)11-5-6-15(12-17)20-21(18,19)16-9-7-14(3)8-10-16/h7-10,13,15H,5-6,11-12H2,1-4H3
InChIKeyMUYBHAOMHNQDHG-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.31
Rot. Bonds4

About (3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate

(3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate (PubChem CID 54092669) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is (3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
PubChem CID54092669
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name(3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCC(C)(C(C)C)C2)cc1
InChIInChI=1S/C17H26O3S/c1-13(2)17(4)11-5-6-15(12-17)20-21(18,19)16-9-7-14(3)8-10-16/h7-10,13,15H,5-6,11-12H2,1-4H3
InChIKeyMUYBHAOMHNQDHG-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
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

Cyclohexyl p-toluenesulfonate
CID 13722
1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Octadecyl p-Toluenesulfonate
CID 229551
Phenethyl tosylate
CID 20522
Benzenepropanol, gamma-phenyl-, 1-(4-methylbenzenesulfonate)
CID 22225869
Hexane-1,6-diyl bis(4-methylbenzenesulfonate)
CID 224704
1,3-Propanediol, 2-(1,1-dimethylethyl)-, 1,3-bis(4-methylbenzenesulfonate)
CID 342231
Heptyl p-toluenesulfonate
CID 599295
n-Octyl p-Toluenesulfonate
CID 599296
(1S,2R,5S)-(+)-Menthyl (R)-p-toluenesulfinate
CID 10968417
Tetradecyl 4-methylbenzenesulfonate
CID 266779

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate (CID 54092669) is (3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCC(C)(C(C)C)C2)cc1.
What is the InChIKey of (3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate?
The InChIKey is MUYBHAOMHNQDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-13(2)17(4)11-5-6-15(12-17)20-21(18,19)16-9-7-14(3)8-10-16/h7-10,13,15H,5-6,11-12H2,1-4H3.
What are the key properties of (3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate?
(3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate has a molecular weight of 310.46 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 54092669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).