4-methylpentan-2-yl 4-methylbenzenesulfonate

C13H20O3S — CID 11021507

IUPAC4-methylpentan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)CC(C)C)cc1
InChIInChI=1S/C13H20O3S/c1-10(2)9-12(4)16-17(14,15)13-7-5-11(3)6-8-13/h5-8,10,12H,9H2,1-4H3
InChIKeyRCBALZFUBNAJMO-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.13
Rot. Bonds5

About 4-methylpentan-2-yl 4-methylbenzenesulfonate

4-methylpentan-2-yl 4-methylbenzenesulfonate (PubChem CID 11021507) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-methylpentan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-methylpentan-2-yl 4-methylbenzenesulfonate
PubChem CID11021507
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name4-methylpentan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)CC(C)C)cc1
InChIInChI=1S/C13H20O3S/c1-10(2)9-12(4)16-17(14,15)13-7-5-11(3)6-8-13/h5-8,10,12H,9H2,1-4H3
InChIKeyRCBALZFUBNAJMO-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-methylpentan-2-yl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate
CID 21485207
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
[(2R)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745312
[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745313
1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate
CID 175087123
[4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate
CID 87937085
[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
CID 71682114

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 4-methylpentan-2-yl 4-methylbenzenesulfonate (CID 11021507) is 4-methylpentan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-methylpentan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 4-methylpentan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)CC(C)C)cc1.
What is the InChIKey of 4-methylpentan-2-yl 4-methylbenzenesulfonate?
The InChIKey is RCBALZFUBNAJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-10(2)9-12(4)16-17(14,15)13-7-5-11(3)6-8-13/h5-8,10,12H,9H2,1-4H3.
What are the key properties of 4-methylpentan-2-yl 4-methylbenzenesulfonate?
4-methylpentan-2-yl 4-methylbenzenesulfonate has a molecular weight of 256.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 11021507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).