methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

C12H16BClO4S — CID 46703108

IUPACmethyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1
InChIInChI=1S/C12H16BClO4S/c1-11(2)12(3,4)18-13(17-11)7-6-8(10(15)16-5)19-9(7)14/h6H,1-5H3
InChIKeyCYZLLPLZAMTANF-UHFFFAOYSA-N
MW302.59 g/mol
LogP2.49
Rot. Bonds2

About methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (PubChem CID 46703108) has the molecular formula C12H16BClO4S and a molecular weight of 302.59 g/mol. Its IUPAC name is methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
PubChem CID46703108
Molecular FormulaC12H16BClO4S
Molecular Weight302.59 g/mol
Exact Mass302.06
IUPAC Namemethyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1
InChIInChI=1S/C12H16BClO4S/c1-11(2)12(3,4)18-13(17-11)7-6-8(10(15)16-5)19-9(7)14/h6H,1-5H3
InChIKeyCYZLLPLZAMTANF-UHFFFAOYSA-N
XLogP2.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.59
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (CID 46703108) is methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1.
What is the InChIKey of methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The InChIKey is CYZLLPLZAMTANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BClO4S/c1-11(2)12(3,4)18-13(17-11)7-6-8(10(15)16-5)19-9(7)14/h6H,1-5H3.
What are the key properties of methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate has a molecular weight of 302.59 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 46703108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).