4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate

C17H28O3S — CID 21485207

IUPAC4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)CC(C)CC(C)(C)C)cc1
InChIInChI=1S/C17H28O3S/c1-13-7-9-16(10-8-13)21(18,19)20-15(3)11-14(2)12-17(4,5)6/h7-10,14-15H,11-12H2,1-6H3
InChIKeyNWEFKJCUYBFVIS-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.55
Rot. Bonds6

About 4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate

4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate (PubChem CID 21485207) has the molecular formula C17H28O3S and a molecular weight of 312.48 g/mol. Its IUPAC name is 4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate
PubChem CID21485207
Molecular FormulaC17H28O3S
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)CC(C)CC(C)(C)C)cc1
InChIInChI=1S/C17H28O3S/c1-13-7-9-16(10-8-13)21(18,19)20-15(3)11-14(2)12-17(4,5)6/h7-10,14-15H,11-12H2,1-6H3
InChIKeyNWEFKJCUYBFVIS-UHFFFAOYSA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.55
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-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
(4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate
CID 173064331
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745313
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
1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate
CID 175087123

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate (CID 21485207) is 4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)CC(C)CC(C)(C)C)cc1.
What is the InChIKey of 4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate?
The InChIKey is NWEFKJCUYBFVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-13-7-9-16(10-8-13)21(18,19)20-15(3)11-14(2)12-17(4,5)6/h7-10,14-15H,11-12H2,1-6H3.
What are the key properties of 4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate?
4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate has a molecular weight of 312.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 21485207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).