diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate

C18H17BrO4S — CID 91877564

IUPACdiethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(Sc2ccc(Br)cc2)cc1C(=O)OCC
InChIInChI=1S/C18H17BrO4S/c1-3-22-17(20)15-10-9-14(11-16(15)18(21)23-4-2)24-13-7-5-12(19)6-8-13/h5-11H,3-4H2,1-2H3
InChIKeyGQAIPLNEDSTLLU-UHFFFAOYSA-N
MW409.30 g/mol
LogP4.95
Rot. Bonds6

About diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate

diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate (PubChem CID 91877564) has the molecular formula C18H17BrO4S and a molecular weight of 409.30 g/mol. Its IUPAC name is diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
PubChem CID91877564
Molecular FormulaC18H17BrO4S
Molecular Weight409.30 g/mol
Exact Mass408.00
IUPAC Namediethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(Sc2ccc(Br)cc2)cc1C(=O)OCC
InChIInChI=1S/C18H17BrO4S/c1-3-22-17(20)15-10-9-14(11-16(15)18(21)23-4-2)24-13-7-5-12(19)6-8-13/h5-11H,3-4H2,1-2H3
InChIKeyGQAIPLNEDSTLLU-UHFFFAOYSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate
CID 91879101
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180
ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069
ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate
CID 63423696
ethyl 2-bromo-4-methylsulfanylbenzoate
CID 91880743
4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
CID 91878772
ethyl 2-bromo-5-ethylsulfanylbenzoate
CID 91876306

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate (CID 91877564) is diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate is CCOC(=O)c1ccc(Sc2ccc(Br)cc2)cc1C(=O)OCC.
What is the InChIKey of diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate?
The InChIKey is GQAIPLNEDSTLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4S/c1-3-22-17(20)15-10-9-14(11-16(15)18(21)23-4-2)24-13-7-5-12(19)6-8-13/h5-11H,3-4H2,1-2H3.
What are the key properties of diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate?
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate has a molecular weight of 409.30 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 91877564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).