2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid

C14H11BrO3S — CID 81308598

IUPAC2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2ccccc2Br)c1
InChIInChI=1S/C14H11BrO3S/c1-18-9-6-7-10(14(16)17)13(8-9)19-12-5-3-2-4-11(12)15/h2-8H,1H3,(H,16,17)
InChIKeyQPJMPZOCNUXJGU-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.31
Rot. Bonds4

About 2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid

2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid (PubChem CID 81308598) has the molecular formula C14H11BrO3S and a molecular weight of 339.21 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
PubChem CID81308598
Molecular FormulaC14H11BrO3S
Molecular Weight339.21 g/mol
Exact Mass337.96
IUPAC Name2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2ccccc2Br)c1
InChIInChI=1S/C14H11BrO3S/c1-18-9-6-7-10(14(16)17)13(8-9)19-12-5-3-2-4-11(12)15/h2-8H,1H3,(H,16,17)
InChIKeyQPJMPZOCNUXJGU-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
2-[2-(hydroxymethyl)-4-methoxyphenyl]sulfanylbenzoic acid
CID 2824958
2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81309333
4-methoxy-2-pyren-1-ylsulfanylbenzoic acid
CID 134864733
2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308961
(2-bromo-4-methoxyphenyl)-(2-methylsulfanylphenyl)methanone
CID 79214245
2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid
CID 107772025
4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 81309328
4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid
CID 81309184
4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid
CID 107758014
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid
CID 81309407
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid
CID 81301525

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid (CID 81308598) is 2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(Sc2ccccc2Br)c1.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid?
The InChIKey is QPJMPZOCNUXJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3S/c1-18-9-6-7-10(14(16)17)13(8-9)19-12-5-3-2-4-11(12)15/h2-8H,1H3,(H,16,17).
What are the key properties of 2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid?
2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid has a molecular weight of 339.21 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid is sourced from PubChem (CID 81308598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).