(5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid

C6H6BClO4S — CID 154881571

IUPAC(5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid
SMILESCOC(=O)c1sc(Cl)cc1B(O)O
InChIInChI=1S/C6H6BClO4S/c1-12-6(9)5-3(7(10)11)2-4(8)13-5/h2,10-11H,1H3
InChIKeyCWXRQHBUIRVDKJ-UHFFFAOYSA-N
MW220.44 g/mol
LogP-0.13
Rot. Bonds2

About (5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid

(5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid (PubChem CID 154881571) has the molecular formula C6H6BClO4S and a molecular weight of 220.44 g/mol. Its IUPAC name is (5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid.

Molecular Properties

Compound Name(5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid
PubChem CID154881571
Molecular FormulaC6H6BClO4S
Molecular Weight220.44 g/mol
Exact Mass219.98
IUPAC Name(5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid
SMILESCOC(=O)c1sc(Cl)cc1B(O)O
InChIInChI=1S/C6H6BClO4S/c1-12-6(9)5-3(7(10)11)2-4(8)13-5/h2,10-11H,1H3
InChIKeyCWXRQHBUIRVDKJ-UHFFFAOYSA-N
XLogP-0.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.44
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-3-fluorothiophene-2-carboxylate
CID 71425499
methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate
CID 132566141
(2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid
CID 164891137
methyl 2-acetamido-5-chlorothiophene-3-carboxylate
CID 818981
methyl 5-chloro-3-(pyridin-4-ylsulfamoyl)thiophene-2-carboxylate
CID 28748643
(4-ethoxy-5-methoxycarbonylthiophen-2-yl)boronic acid
CID 145311701
methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate
CID 70070197
methyl 5-chloro-3-[(3,4,5-trimethoxyphenyl)sulfamoyl]thiophene-2-carboxylate
CID 51049222
methyl 5-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 28664454
5-methoxycarbonyl-4-sulfamoylthiophene-2-carboxylic acid
CID 139663921
methyl 6-chloro-4-methoxy-3-methyl-1-benzothiophene-2-carboxylate
CID 70514166
1-(3,5-dichlorothiophen-2-yl)ethanone
CID 22143064

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid?
The IUPAC name of (5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid (CID 154881571) is (5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid.
What is the SMILES notation for (5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid?
The canonical SMILES for (5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid is COC(=O)c1sc(Cl)cc1B(O)O.
What is the InChIKey of (5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid?
The InChIKey is CWXRQHBUIRVDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BClO4S/c1-12-6(9)5-3(7(10)11)2-4(8)13-5/h2,10-11H,1H3.
What are the key properties of (5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid?
(5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid has a molecular weight of 220.44 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid is sourced from PubChem (CID 154881571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).