tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate

C18H27BO6S — CID 59354128

IUPACtert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H27BO6S/c1-16(2,3)23-15(20)12-26(21,22)14-10-8-9-13(11-14)19-24-17(4,5)18(6,7)25-19/h8-11H,12H2,1-7H3
InChIKeyMCOIVNBYUVEPBH-UHFFFAOYSA-N
MW382.29 g/mol
LogP2.10
Rot. Bonds4

About tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate

tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate (PubChem CID 59354128) has the molecular formula C18H27BO6S and a molecular weight of 382.29 g/mol. Its IUPAC name is tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate
PubChem CID59354128
Molecular FormulaC18H27BO6S
Molecular Weight382.29 g/mol
Exact Mass382.16
IUPAC Nametert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H27BO6S/c1-16(2,3)23-15(20)12-26(21,22)14-10-8-9-13(11-14)19-24-17(4,5)18(6,7)25-19/h8-11H,12H2,1-7H3
InChIKeyMCOIVNBYUVEPBH-UHFFFAOYSA-N
XLogP2.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate?
The IUPAC name of tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate (CID 59354128) is tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate.
What is the SMILES notation for tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate?
The canonical SMILES for tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate is CC(C)(C)OC(=O)CS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate?
The InChIKey is MCOIVNBYUVEPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BO6S/c1-16(2,3)23-15(20)12-26(21,22)14-10-8-9-13(11-14)19-24-17(4,5)18(6,7)25-19/h8-11H,12H2,1-7H3.
What are the key properties of tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate?
tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate has a molecular weight of 382.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate is sourced from PubChem (CID 59354128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).