(2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate

C20H26O3S — CID 10970062

IUPAC(2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OCC(C)(C)Cc2ccccc2)c(C)c1
InChIInChI=1S/C20H26O3S/c1-15-11-16(2)19(17(3)12-15)24(21,22)23-14-20(4,5)13-18-9-7-6-8-10-18/h6-12H,13-14H2,1-5H3
InChIKeyBMCDALADLNBIMD-UHFFFAOYSA-N
MW346.49 g/mol
LogP4.59
Rot. Bonds6

About (2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate

(2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate (PubChem CID 10970062) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is (2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate
PubChem CID10970062
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name(2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OCC(C)(C)Cc2ccccc2)c(C)c1
InChIInChI=1S/C20H26O3S/c1-15-11-16(2)19(17(3)12-15)24(21,22)23-14-20(4,5)13-18-9-7-6-8-10-18/h6-12H,13-14H2,1-5H3
InChIKeyBMCDALADLNBIMD-UHFFFAOYSA-N
XLogP4.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.59
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

(2,2-dimethyl-3-phenylpropyl) sulfamate
CID 122528733
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
[(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate
CID 10648416
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
2,2-dimethylpentylbenzene
CID 15727699
hexyl 2,4,6-trimethylbenzenesulfonate
CID 71416672
[(2R,6R)-2-benzyl-3,6-dihydro-2H-pyran-6-yl]methyl 2,4,6-trimethylbenzenesulfonate
CID 134928860
2,4,6-trimethyl-N-phenylmethoxybenzenesulfonamide
CID 60681294
2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene
CID 139788361
2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate
CID 134928197
azane;2,2-dimethylbutylbenzene
CID 175285583
[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 90346498

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of (2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate (CID 10970062) is (2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for (2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for (2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)OCC(C)(C)Cc2ccccc2)c(C)c1.
What is the InChIKey of (2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate?
The InChIKey is BMCDALADLNBIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S/c1-15-11-16(2)19(17(3)12-15)24(21,22)23-14-20(4,5)13-18-9-7-6-8-10-18/h6-12H,13-14H2,1-5H3.
What are the key properties of (2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate?
(2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate has a molecular weight of 346.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 10970062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).