(2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate

C14H22O6S2 — CID 139312215

IUPAC(2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)(C)CS(=O)(=O)OC(C)C)cc1
InChIInChI=1S/C14H22O6S2/c1-11(2)19-21(15,16)10-14(4,5)20-22(17,18)13-8-6-12(3)7-9-13/h6-9,11H,10H2,1-5H3
InChIKeyYQFUQYZSUOBINI-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.23
Rot. Bonds7

About (2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate

(2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate (PubChem CID 139312215) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate
PubChem CID139312215
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Name(2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)(C)CS(=O)(=O)OC(C)C)cc1
InChIInChI=1S/C14H22O6S2/c1-11(2)19-21(15,16)10-14(4,5)20-22(17,18)13-8-6-12(3)7-9-13/h6-9,11H,10H2,1-5H3
InChIKeyYQFUQYZSUOBINI-UHFFFAOYSA-N
XLogP2.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate
CID 89415026
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate
CID 21485207
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
[1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate
CID 19860485
(4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate
CID 173064331

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate (CID 139312215) is (2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)(C)CS(=O)(=O)OC(C)C)cc1.
What is the InChIKey of (2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is YQFUQYZSUOBINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-11(2)19-21(15,16)10-14(4,5)20-22(17,18)13-8-6-12(3)7-9-13/h6-9,11H,10H2,1-5H3.
What are the key properties of (2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate?
(2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 350.46 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 139312215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).