[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate

C15H23BO6S — CID 175540561

IUPAC[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate
SMILESCCCS(=O)(=O)OOc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H23BO6S/c1-6-11-23(17,18)22-19-13-10-8-7-9-12(13)16-20-14(2,3)15(4,5)21-16/h7-10H,6,11H2,1-5H3
InChIKeyMYSHGRLGSRSAIM-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.04
Rot. Bonds6

About [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate

[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate (PubChem CID 175540561) has the molecular formula C15H23BO6S and a molecular weight of 342.22 g/mol. Its IUPAC name is [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate.

Molecular Properties

Compound Name[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate
PubChem CID175540561
Molecular FormulaC15H23BO6S
Molecular Weight342.22 g/mol
Exact Mass342.13
IUPAC Name[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate
SMILESCCCS(=O)(=O)OOc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H23BO6S/c1-6-11-23(17,18)22-19-13-10-8-7-9-12(13)16-20-14(2,3)15(4,5)21-16/h7-10H,6,11H2,1-5H3
InChIKeyMYSHGRLGSRSAIM-UHFFFAOYSA-N
XLogP2.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate?
The IUPAC name of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate (CID 175540561) is [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate.
What is the SMILES notation for [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate?
The canonical SMILES for [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate is CCCS(=O)(=O)OOc1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate?
The InChIKey is MYSHGRLGSRSAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO6S/c1-6-11-23(17,18)22-19-13-10-8-7-9-12(13)16-20-14(2,3)15(4,5)21-16/h7-10H,6,11H2,1-5H3.
What are the key properties of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate?
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate has a molecular weight of 342.22 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate is sourced from PubChem (CID 175540561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).