4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane

C15H23BO4S — CID 127262602

IUPAC4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane
SMILESCC(C)S(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H23BO4S/c1-11(2)21(17,18)13-10-8-7-9-12(13)16-19-14(3,4)15(5,6)20-16/h7-11H,1-6H3
InChIKeyLPRASZJJWLDDRP-UHFFFAOYSA-N
MW310.22 g/mol
LogP2.17
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane (PubChem CID 127262602) has the molecular formula C15H23BO4S and a molecular weight of 310.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane
PubChem CID127262602
Molecular FormulaC15H23BO4S
Molecular Weight310.22 g/mol
Exact Mass310.14
IUPAC Name4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane
SMILESCC(C)S(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H23BO4S/c1-11(2)21(17,18)13-10-8-7-9-12(13)16-19-14(3,4)15(5,6)20-16/h7-11H,1-6H3
InChIKeyLPRASZJJWLDDRP-UHFFFAOYSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane (CID 127262602) is 4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane is CC(C)S(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane?
The InChIKey is LPRASZJJWLDDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO4S/c1-11(2)21(17,18)13-10-8-7-9-12(13)16-19-14(3,4)15(5,6)20-16/h7-11H,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane has a molecular weight of 310.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 127262602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).