butan-2-yl 4-methylbenzenesulfonate;tungsten

C11H15O3SW- — CID 58505309

IUPACbutan-2-yl 4-methylbenzenesulfonate;tungsten
SMILES[CH2-]CC(C)OS(=O)(=O)c1ccc(C)cc1.[W]
InChIInChI=1S/C11H15O3S.W/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11;/h5-8,10H,1,4H2,2-3H3;/q-1;
InChIKeyWXOIXKGBMIBWIV-UHFFFAOYSA-N
MW411.15 g/mol
LogP2.31
Rot. Bonds4

About butan-2-yl 4-methylbenzenesulfonate;tungsten

butan-2-yl 4-methylbenzenesulfonate;tungsten (PubChem CID 58505309) has the molecular formula C11H15O3SW- and a molecular weight of 411.15 g/mol. Its IUPAC name is butan-2-yl 4-methylbenzenesulfonate;tungsten.

Molecular Properties

Compound Namebutan-2-yl 4-methylbenzenesulfonate;tungsten
PubChem CID58505309
Molecular FormulaC11H15O3SW-
Molecular Weight411.15 g/mol
Exact Mass411.03
IUPAC Namebutan-2-yl 4-methylbenzenesulfonate;tungsten
SMILES[CH2-]CC(C)OS(=O)(=O)c1ccc(C)cc1.[W]
InChIInChI=1S/C11H15O3S.W/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11;/h5-8,10H,1,4H2,2-3H3;/q-1;
InChIKeyWXOIXKGBMIBWIV-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.15
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
CID 71682114
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
4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate
CID 21485207
1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate
CID 175087123
[(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate
CID 90389716

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-methylbenzenesulfonate;tungsten?
The IUPAC name of butan-2-yl 4-methylbenzenesulfonate;tungsten (CID 58505309) is butan-2-yl 4-methylbenzenesulfonate;tungsten.
What is the SMILES notation for butan-2-yl 4-methylbenzenesulfonate;tungsten?
The canonical SMILES for butan-2-yl 4-methylbenzenesulfonate;tungsten is [CH2-]CC(C)OS(=O)(=O)c1ccc(C)cc1.[W].
What is the InChIKey of butan-2-yl 4-methylbenzenesulfonate;tungsten?
The InChIKey is WXOIXKGBMIBWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O3S.W/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11;/h5-8,10H,1,4H2,2-3H3;/q-1;.
What are the key properties of butan-2-yl 4-methylbenzenesulfonate;tungsten?
butan-2-yl 4-methylbenzenesulfonate;tungsten has a molecular weight of 411.15 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-methylbenzenesulfonate;tungsten is sourced from PubChem (CID 58505309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).