ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate

C16H15BrO3S — CID 91879101

IUPACethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C16H15BrO3S/c1-3-20-16(18)14-9-8-13(10-15(14)17)21-12-6-4-11(19-2)5-7-12/h4-10H,3H2,1-2H3
InChIKeyZUTKOKCWKHNIJP-UHFFFAOYSA-N
MW367.26 g/mol
LogP4.79
Rot. Bonds5

About ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate

ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate (PubChem CID 91879101) has the molecular formula C16H15BrO3S and a molecular weight of 367.26 g/mol. Its IUPAC name is ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate
PubChem CID91879101
Molecular FormulaC16H15BrO3S
Molecular Weight367.26 g/mol
Exact Mass365.99
IUPAC Nameethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C16H15BrO3S/c1-3-20-16(18)14-9-8-13(10-15(14)17)21-12-6-4-11(19-2)5-7-12/h4-10H,3H2,1-2H3
InChIKeyZUTKOKCWKHNIJP-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
ethyl 2-bromo-4-methylsulfanylbenzoate
CID 91880743
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
ethyl 2-(bromomethyl)-4-methoxybenzoate
CID 10333471
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate
CID 58334561

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate?
The IUPAC name of ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate (CID 91879101) is ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate is CCOC(=O)c1ccc(Sc2ccc(OC)cc2)cc1Br.
What is the InChIKey of ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate?
The InChIKey is ZUTKOKCWKHNIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3S/c1-3-20-16(18)14-9-8-13(10-15(14)17)21-12-6-4-11(19-2)5-7-12/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate?
ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate has a molecular weight of 367.26 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate is sourced from PubChem (CID 91879101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).