4-(3,4-dibromophenyl)sulfanylbenzoic acid

C13H8Br2O2S — CID 91877321

IUPAC4-(3,4-dibromophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(Br)c(Br)c2)cc1
InChIInChI=1S/C13H8Br2O2S/c14-11-6-5-10(7-12(11)15)18-9-3-1-8(2-4-9)13(16)17/h1-7H,(H,16,17)
InChIKeyMRNAGIFCFTWALN-UHFFFAOYSA-N
MW388.08 g/mol
LogP5.06
Rot. Bonds3

About 4-(3,4-dibromophenyl)sulfanylbenzoic acid

4-(3,4-dibromophenyl)sulfanylbenzoic acid (PubChem CID 91877321) has the molecular formula C13H8Br2O2S and a molecular weight of 388.08 g/mol. Its IUPAC name is 4-(3,4-dibromophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(3,4-dibromophenyl)sulfanylbenzoic acid
PubChem CID91877321
Molecular FormulaC13H8Br2O2S
Molecular Weight388.08 g/mol
Exact Mass385.86
IUPAC Name4-(3,4-dibromophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(Br)c(Br)c2)cc1
InChIInChI=1S/C13H8Br2O2S/c14-11-6-5-10(7-12(11)15)18-9-3-1-8(2-4-9)13(16)17/h1-7H,(H,16,17)
InChIKeyMRNAGIFCFTWALN-UHFFFAOYSA-N
XLogP5.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.08
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid
CID 91877326
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363
4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid
CID 91879983
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
4-(4-carboxyphenyl)sulfanylbenzoic acid;thiophene-2,5-dicarboxylic acid
CID 70563110
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 61373158
1,2-dibromo-4-(4-ethylphenyl)sulfanylbenzene
CID 91877723
2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid
CID 107282634
oxophosphane;terephthalic acid
CID 175391404
1-(2-bromo-4-phenylsulfanylphenyl)ethanone
CID 66885963

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dibromophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(3,4-dibromophenyl)sulfanylbenzoic acid (CID 91877321) is 4-(3,4-dibromophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(3,4-dibromophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(3,4-dibromophenyl)sulfanylbenzoic acid is O=C(O)c1ccc(Sc2ccc(Br)c(Br)c2)cc1.
What is the InChIKey of 4-(3,4-dibromophenyl)sulfanylbenzoic acid?
The InChIKey is MRNAGIFCFTWALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2O2S/c14-11-6-5-10(7-12(11)15)18-9-3-1-8(2-4-9)13(16)17/h1-7H,(H,16,17).
What are the key properties of 4-(3,4-dibromophenyl)sulfanylbenzoic acid?
4-(3,4-dibromophenyl)sulfanylbenzoic acid has a molecular weight of 388.08 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dibromophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91877321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).