5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid

C15H11BrO4S — CID 91877531

IUPAC5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCOC(=O)c1ccc(Sc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C15H11BrO4S/c1-20-15(19)9-2-5-11(6-3-9)21-13-7-4-10(16)8-12(13)14(17)18/h2-8H,1H3,(H,17,18)
InChIKeyUNYINAAGJPRILZ-UHFFFAOYSA-N
MW367.22 g/mol
LogP4.09
Rot. Bonds4

About 5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid

5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid (PubChem CID 91877531) has the molecular formula C15H11BrO4S and a molecular weight of 367.22 g/mol. Its IUPAC name is 5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
PubChem CID91877531
Molecular FormulaC15H11BrO4S
Molecular Weight367.22 g/mol
Exact Mass365.96
IUPAC Name5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCOC(=O)c1ccc(Sc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C15H11BrO4S/c1-20-15(19)9-2-5-11(6-3-9)21-13-7-4-10(16)8-12(13)14(17)18/h2-8H,1H3,(H,17,18)
InChIKeyUNYINAAGJPRILZ-UHFFFAOYSA-N
XLogP4.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate
CID 91877532
5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 114896229
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 91879370
methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate
CID 91877512
3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878751
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid
CID 114896234
4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877880
2-(4-bromophenyl)sulfanyl-5-fluorobenzoic acid
CID 63675209
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate
CID 91879021

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The IUPAC name of 5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid (CID 91877531) is 5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid is COC(=O)c1ccc(Sc2ccc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The InChIKey is UNYINAAGJPRILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4S/c1-20-15(19)9-2-5-11(6-3-9)21-13-7-4-10(16)8-12(13)14(17)18/h2-8H,1H3,(H,17,18).
What are the key properties of 5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid has a molecular weight of 367.22 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91877531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).