methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate

C18H21BO4S — CID 171646387

IUPACmethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cccs2)c1
InChIInChI=1S/C18H21BO4S/c1-17(2)18(3,4)23-19(22-17)14-10-12(15-7-6-8-24-15)9-13(11-14)16(20)21-5/h6-11H,1-5H3
InChIKeyCYXADTNCYAEMFS-UHFFFAOYSA-N
MW344.24 g/mol
LogP3.50
Rot. Bonds3

About methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate

methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate (PubChem CID 171646387) has the molecular formula C18H21BO4S and a molecular weight of 344.24 g/mol. Its IUPAC name is methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate
PubChem CID171646387
Molecular FormulaC18H21BO4S
Molecular Weight344.24 g/mol
Exact Mass344.13
IUPAC Namemethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cccs2)c1
InChIInChI=1S/C18H21BO4S/c1-17(2)18(3,4)23-19(22-17)14-10-12(15-7-6-8-24-15)9-13(11-14)16(20)21-5/h6-11H,1-5H3
InChIKeyCYXADTNCYAEMFS-UHFFFAOYSA-N
XLogP3.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.50
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

dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
CID 5323903
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
methyl 3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153468884
3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
CID 154704853
methyl 3-(2-methoxypropan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 123136375
4,4,5,5-tetramethyl-2-(4-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane
CID 66520195
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 138111021
methyl 18,20-difluoro-4,4,5,7,8,8-hexamethyl-16-oxo-3,9,23,24-tetraoxa-2,10-diborapentacyclo[15.3.1.12,5.17,10.111,15]tetracosa-1(21),11(22),12,14,17,19-hexaene-13-carboxylate
CID 142587663
methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate?
The IUPAC name of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate (CID 171646387) is methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate.
What is the SMILES notation for methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate?
The canonical SMILES for methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate is COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cccs2)c1.
What is the InChIKey of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate?
The InChIKey is CYXADTNCYAEMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO4S/c1-17(2)18(3,4)23-19(22-17)14-10-12(15-7-6-8-24-15)9-13(11-14)16(20)21-5/h6-11H,1-5H3.
What are the key properties of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate?
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate has a molecular weight of 344.24 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate is sourced from PubChem (CID 171646387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).