2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate

C13H20O3S — CID 139843459

IUPAC2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)(C)C(C)C)cc1
InChIInChI=1S/C13H20O3S/c1-10(2)13(4,5)16-17(14,15)12-8-6-11(3)7-9-12/h6-10H,1-5H3
InChIKeyNOWOFLALNHGNMO-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.13
Rot. Bonds4

About 2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate

2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate (PubChem CID 139843459) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
PubChem CID139843459
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)(C)C(C)C)cc1
InChIInChI=1S/C13H20O3S/c1-10(2)13(4,5)16-17(14,15)12-8-6-11(3)7-9-12/h6-10H,1-5H3
InChIKeyNOWOFLALNHGNMO-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Related Compounds

potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
CID 23699072
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate
CID 89415026
(2-methyl-1-propan-2-yloxysulfonylpropan-2-yl) 4-methylbenzenesulfonate
CID 139312215
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate
CID 53406027
methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate
CID 87460648
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
[ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate
CID 89440328
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
[2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
CID 58205278
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate (CID 139843459) is 2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)(C)C(C)C)cc1.
What is the InChIKey of 2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate?
The InChIKey is NOWOFLALNHGNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-10(2)13(4,5)16-17(14,15)12-8-6-11(3)7-9-12/h6-10H,1-5H3.
What are the key properties of 2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate?
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate has a molecular weight of 256.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 139843459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).