[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate

C21H34O3S — CID 15279374

IUPAC[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(C(C)(C)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H34O3S/c1-16-7-13-19(14-8-16)25(22,23)24-18-11-9-17(10-12-18)21(5,6)15-20(2,3)4/h7-8,13-14,17-18H,9-12,15H2,1-6H3
InChIKeyQWORJAHXJQRQCM-UHFFFAOYSA-N
MW366.57 g/mol
LogP5.72
Rot. Bonds5

About [4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate

[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate (PubChem CID 15279374) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is [4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate
PubChem CID15279374
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(C(C)(C)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H34O3S/c1-16-7-13-19(14-8-16)25(22,23)24-18-11-9-17(10-12-18)21(5,6)15-20(2,3)4/h7-8,13-14,17-18H,9-12,15H2,1-6H3
InChIKeyQWORJAHXJQRQCM-UHFFFAOYSA-N
XLogP5.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 55.72
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

[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate
CID 89368962
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate
CID 87147417
cyclopropyl 4-(methylamino)benzenesulfonate
CID 174529833
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[4-(3-ethyltriazol-4-yl)oxycyclohexyl] 4-methylbenzenesulfonate
CID 138682829
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678

Frequently Asked Questions

What is the IUPAC name of [4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate (CID 15279374) is [4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(C(C)(C)CC(C)(C)C)CC2)cc1.
What is the InChIKey of [4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is QWORJAHXJQRQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3S/c1-16-7-13-19(14-8-16)25(22,23)24-18-11-9-17(10-12-18)21(5,6)15-20(2,3)4/h7-8,13-14,17-18H,9-12,15H2,1-6H3.
What are the key properties of [4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate?
[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 366.57 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15279374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).