2-[(4-bromophenyl)methylsulfanyl]benzoic acid

C14H11BrO2S — CID 3584842

IUPAC2-[(4-bromophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccc(Br)cc1
InChIInChI=1S/C14H11BrO2S/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKeyITEYFCUZWSWOKH-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.44
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanyl]benzoic acid

2-[(4-bromophenyl)methylsulfanyl]benzoic acid (PubChem CID 3584842) has the molecular formula C14H11BrO2S and a molecular weight of 323.21 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]benzoic acid
PubChem CID3584842
Molecular FormulaC14H11BrO2S
Molecular Weight323.21 g/mol
Exact Mass321.97
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccc(Br)cc1
InChIInChI=1S/C14H11BrO2S/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKeyITEYFCUZWSWOKH-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]benzoic acid (CID 3584842) is 2-[(4-bromophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]benzoic acid?
The InChIKey is ITEYFCUZWSWOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO2S/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]benzoic acid?
2-[(4-bromophenyl)methylsulfanyl]benzoic acid has a molecular weight of 323.21 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 3584842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).