2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid

C14H11BrO2S — CID 55119725

IUPAC2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Sc2cccc(Br)c2)c1
InChIInChI=1S/C14H11BrO2S/c1-9-5-6-12(14(16)17)13(7-9)18-11-4-2-3-10(15)8-11/h2-8H,1H3,(H,16,17)
InChIKeyWTKIKGWLMFXHLY-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.61
Rot. Bonds3

About 2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid

2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid (PubChem CID 55119725) has the molecular formula C14H11BrO2S and a molecular weight of 323.21 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid
PubChem CID55119725
Molecular FormulaC14H11BrO2S
Molecular Weight323.21 g/mol
Exact Mass321.97
IUPAC Name2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Sc2cccc(Br)c2)c1
InChIInChI=1S/C14H11BrO2S/c1-9-5-6-12(14(16)17)13(7-9)18-11-4-2-3-10(15)8-11/h2-8H,1H3,(H,16,17)
InChIKeyWTKIKGWLMFXHLY-UHFFFAOYSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid (CID 55119725) is 2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Sc2cccc(Br)c2)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid?
The InChIKey is WTKIKGWLMFXHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO2S/c1-9-5-6-12(14(16)17)13(7-9)18-11-4-2-3-10(15)8-11/h2-8H,1H3,(H,16,17).
What are the key properties of 2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid?
2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid has a molecular weight of 323.21 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid is sourced from PubChem (CID 55119725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).