2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate

C15H24O3S — CID 18731090

IUPAC2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate
SMILESCCC(C)c1ccc(S(=O)(=O)OCC(C)(C)C)cc1
InChIInChI=1S/C15H24O3S/c1-6-12(2)13-7-9-14(10-8-13)19(16,17)18-11-15(3,4)5/h7-10,12H,6,11H2,1-5H3
InChIKeyWUCJDDVJYJJAFC-UHFFFAOYSA-N
MW284.42 g/mol
LogP3.95
Rot. Bonds5

About 2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate

2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate (PubChem CID 18731090) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate
PubChem CID18731090
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate
SMILESCCC(C)c1ccc(S(=O)(=O)OCC(C)(C)C)cc1
InChIInChI=1S/C15H24O3S/c1-6-12(2)13-7-9-14(10-8-13)19(16,17)18-11-15(3,4)5/h7-10,12H,6,11H2,1-5H3
InChIKeyWUCJDDVJYJJAFC-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.95
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

butan-2-yl 4-butan-2-ylbenzenesulfonate
CID 20754274
(2-methyl-1,3-dioxolan-2-yl)methyl 4-butan-2-ylbenzenesulfonate
CID 59751592
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
4-butan-2-ylbenzenesulfonyl chloride
CID 3776048
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
N-(2-amino-2-methylpropyl)-4-butan-2-ylbenzenesulfonamide;hydrochloride
CID 119987953
2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate
CID 129391102
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
4-butan-2-yl-N-[1-(4-tert-butylphenyl)ethyl]benzenesulfonamide
CID 22772316
2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263423
(1-cyclohexylideneethylamino) 4-butan-2-ylbenzenesulfonate
CID 123522518

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate?
The IUPAC name of 2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate (CID 18731090) is 2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate?
The canonical SMILES for 2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate is CCC(C)c1ccc(S(=O)(=O)OCC(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate?
The InChIKey is WUCJDDVJYJJAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-6-12(2)13-7-9-14(10-8-13)19(16,17)18-11-15(3,4)5/h7-10,12H,6,11H2,1-5H3.
What are the key properties of 2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate?
2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate has a molecular weight of 284.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate is sourced from PubChem (CID 18731090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).