(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate

C13H19BO5S — CID 177498191

IUPAC(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OB2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C13H19BO5S/c1-10-6-8-11(9-7-10)20(15,16)19-14-17-12(2,3)13(4,5)18-14/h6-9H,1-5H3
InChIKeyVKKDAILYNQPXPJ-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.29
Rot. Bonds3

About (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate

(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate (PubChem CID 177498191) has the molecular formula C13H19BO5S and a molecular weight of 298.17 g/mol. Its IUPAC name is (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate
PubChem CID177498191
Molecular FormulaC13H19BO5S
Molecular Weight298.17 g/mol
Exact Mass298.10
IUPAC Name(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OB2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C13H19BO5S/c1-10-6-8-11(9-7-10)20(15,16)19-14-17-12(2,3)13(4,5)18-14/h6-9H,1-5H3
InChIKeyVKKDAILYNQPXPJ-UHFFFAOYSA-N
XLogP2.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4,6-bis-(4-methylphenyl)sulfonyloxy-1,3,5,2,4,6-trioxatriborinan-2-yl] 4-methylbenzenesulfonate
CID 142383345
(4-methylphenyl)sulfonyl sulfate
CID 23103740
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
CID 140663364
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate (CID 177498191) is (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OB2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is VKKDAILYNQPXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO5S/c1-10-6-8-11(9-7-10)20(15,16)19-14-17-12(2,3)13(4,5)18-14/h6-9H,1-5H3.
What are the key properties of (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate?
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 298.17 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 177498191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).