2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid

C13H8BrFO2S — CID 79511060

IUPAC2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1Sc1cccc(Br)c1
InChIInChI=1S/C13H8BrFO2S/c14-8-3-1-4-9(7-8)18-11-6-2-5-10(15)12(11)13(16)17/h1-7H,(H,16,17)
InChIKeyCCACMLUJCUPAOG-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.44
Rot. Bonds3

About 2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid

2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid (PubChem CID 79511060) has the molecular formula C13H8BrFO2S and a molecular weight of 327.17 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid
PubChem CID79511060
Molecular FormulaC13H8BrFO2S
Molecular Weight327.17 g/mol
Exact Mass325.94
IUPAC Name2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1Sc1cccc(Br)c1
InChIInChI=1S/C13H8BrFO2S/c14-8-3-1-4-9(7-8)18-11-6-2-5-10(15)12(11)13(16)17/h1-7H,(H,16,17)
InChIKeyCCACMLUJCUPAOG-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-6-phenylsulfanylbenzoic acid
CID 75356227
2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid
CID 55119725
3-(2-fluorophenyl)sulfanylbenzoic acid
CID 102823756
2-amino-5-(3-bromophenyl)sulfanyl-4-fluorobenzamide
CID 62803191
2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 114888813
2-(3-bromophenyl)sulfanyl-2-fluoroacetic acid
CID 79357808
1-[2-(3,4-dimethylphenyl)sulfanyl-6-fluorophenyl]ethanone
CID 29051789
1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 55119530
2-(2,4-dibromophenoxy)-6-fluorobenzoic acid
CID 79511667
3-naphthalen-2-ylsulfanylphthalic acid
CID 18431433
2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid
CID 22498576
4-(2-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 43143103

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid (CID 79511060) is 2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid is O=C(O)c1c(F)cccc1Sc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid?
The InChIKey is CCACMLUJCUPAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFO2S/c14-8-3-1-4-9(7-8)18-11-6-2-5-10(15)12(11)13(16)17/h1-7H,(H,16,17).
What are the key properties of 2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid?
2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid has a molecular weight of 327.17 g/mol, XLogP of 4.44, 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-6-fluorobenzoic acid is sourced from PubChem (CID 79511060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).