[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate

C20H34O3S — CID 89415026

IUPAC[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CC(C)C)(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C20H34O3S/c1-15(2)12-20(13-16(3)4,14-17(5)6)23-24(21,22)19-10-8-18(7)9-11-19/h8-11,15-17H,12-14H2,1-7H3
InChIKeyIVMIOCHIMDLUKV-UHFFFAOYSA-N
MW354.56 g/mol
LogP5.58
Rot. Bonds9

About [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate

[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate (PubChem CID 89415026) has the molecular formula C20H34O3S and a molecular weight of 354.56 g/mol. Its IUPAC name is [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate
PubChem CID89415026
Molecular FormulaC20H34O3S
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CC(C)C)(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C20H34O3S/c1-15(2)12-20(13-16(3)4,14-17(5)6)23-24(21,22)19-10-8-18(7)9-11-19/h8-11,15-17H,12-14H2,1-7H3
InChIKeyIVMIOCHIMDLUKV-UHFFFAOYSA-N
XLogP5.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 55.58
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

2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate
CID 53406027
(2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate
CID 139312215
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469
2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
CID 89453267
methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane
CID 174735726
bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
CID 140663364
4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate
CID 21485207
[2-(2-methylpropyl)hydrazinyl] 4-methylbenzenesulfonate
CID 87143000

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate (CID 89415026) is [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(CC(C)C)(CC(C)C)CC(C)C)cc1.
What is the InChIKey of [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is IVMIOCHIMDLUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3S/c1-15(2)12-20(13-16(3)4,14-17(5)6)23-24(21,22)19-10-8-18(7)9-11-19/h8-11,15-17H,12-14H2,1-7H3.
What are the key properties of [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate?
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 354.56 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 89415026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).