(6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate

C13H8BrClO4S — CID 7431990

IUPAC(6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate
SMILESO=C(OCc1cc2c(cc1Br)OCO2)c1ccc(Cl)s1
InChIInChI=1S/C13H8BrClO4S/c14-8-4-10-9(18-6-19-10)3-7(8)5-17-13(16)11-1-2-12(15)20-11/h1-4H,5-6H2
InChIKeyOQQPEHPYLMLMBP-UHFFFAOYSA-N
MW375.63 g/mol
LogP4.25
Rot. Bonds3

About (6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate

(6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate (PubChem CID 7431990) has the molecular formula C13H8BrClO4S and a molecular weight of 375.63 g/mol. Its IUPAC name is (6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name(6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate
PubChem CID7431990
Molecular FormulaC13H8BrClO4S
Molecular Weight375.63 g/mol
Exact Mass373.90
IUPAC Name(6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate
SMILESO=C(OCc1cc2c(cc1Br)OCO2)c1ccc(Cl)s1
InChIInChI=1S/C13H8BrClO4S/c14-8-4-10-9(18-6-19-10)3-7(8)5-17-13(16)11-1-2-12(15)20-11/h1-4H,5-6H2
InChIKeyOQQPEHPYLMLMBP-UHFFFAOYSA-N
XLogP4.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.63
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate
CID 8939939
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate
CID 7433927
(6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate
CID 7432888
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate
CID 7434512
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7560962
(6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate
CID 7533522
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate
CID 7966436
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
CID 24633828
2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one
CID 43799201
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697
1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate
CID 7786393

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate?
The IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate (CID 7431990) is (6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for (6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate?
The canonical SMILES for (6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate is O=C(OCc1cc2c(cc1Br)OCO2)c1ccc(Cl)s1.
What is the InChIKey of (6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate?
The InChIKey is OQQPEHPYLMLMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClO4S/c14-8-4-10-9(18-6-19-10)3-7(8)5-17-13(16)11-1-2-12(15)20-11/h1-4H,5-6H2.
What are the key properties of (6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate?
(6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate has a molecular weight of 375.63 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 7431990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).