4-bromo-3-(2-bromophenyl)benzenesulfonic acid

C12H8Br2O3S — CID 87740694

IUPAC4-bromo-3-(2-bromophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)c(-c2ccccc2Br)c1
InChIInChI=1S/C12H8Br2O3S/c13-11-4-2-1-3-9(11)10-7-8(18(15,16)17)5-6-12(10)14/h1-7H,(H,15,16,17)
InChIKeyBONZDGVLHFBBGW-UHFFFAOYSA-N
MW392.07 g/mol
LogP4.13
Rot. Bonds2

About 4-bromo-3-(2-bromophenyl)benzenesulfonic acid

4-bromo-3-(2-bromophenyl)benzenesulfonic acid (PubChem CID 87740694) has the molecular formula C12H8Br2O3S and a molecular weight of 392.07 g/mol. Its IUPAC name is 4-bromo-3-(2-bromophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-bromo-3-(2-bromophenyl)benzenesulfonic acid
PubChem CID87740694
Molecular FormulaC12H8Br2O3S
Molecular Weight392.07 g/mol
Exact Mass389.86
IUPAC Name4-bromo-3-(2-bromophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)c(-c2ccccc2Br)c1
InChIInChI=1S/C12H8Br2O3S/c13-11-4-2-1-3-9(11)10-7-8(18(15,16)17)5-6-12(10)14/h1-7H,(H,15,16,17)
InChIKeyBONZDGVLHFBBGW-UHFFFAOYSA-N
XLogP4.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.07
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-3,5-dimethylbenzene-1-sulfonyl chloride
CID 84812737
4-Bromo-3-ethylbenzenesulfonyl chloride
CID 91800297
4-Bromonaphthalene-1-sulfonic acid
CID 12087380
4-(4-Bromophenyl)benzenesulfinate
CID 91198426
4-(4-Bromo-2-fluorophenyl)benzenesulfonic acid
CID 59728336
4'-Bromo-2'-fluorobiphenyl sulfonic acid
CID 86620299
4-Bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid
CID 123658401
4-Bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid
CID 123998633
4-Bromo-3-(trifluoromethyl)benzenesulfonic acid;hydrochloride
CID 174863787
4-Bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid
CID 175561715
4-Bromo-3-(trifluoromethyl)benzenesulfinic acid
CID 67275211
4-Bromo-3-(propan-2-yl)benzene-1-sulfonyl fluoride
CID 145944396

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-bromophenyl)benzenesulfonic acid?
The IUPAC name of 4-bromo-3-(2-bromophenyl)benzenesulfonic acid (CID 87740694) is 4-bromo-3-(2-bromophenyl)benzenesulfonic acid.
What is the SMILES notation for 4-bromo-3-(2-bromophenyl)benzenesulfonic acid?
The canonical SMILES for 4-bromo-3-(2-bromophenyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(Br)c(-c2ccccc2Br)c1.
What is the InChIKey of 4-bromo-3-(2-bromophenyl)benzenesulfonic acid?
The InChIKey is BONZDGVLHFBBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2O3S/c13-11-4-2-1-3-9(11)10-7-8(18(15,16)17)5-6-12(10)14/h1-7H,(H,15,16,17).
What are the key properties of 4-bromo-3-(2-bromophenyl)benzenesulfonic acid?
4-bromo-3-(2-bromophenyl)benzenesulfonic acid has a molecular weight of 392.07 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-bromophenyl)benzenesulfonic acid is sourced from PubChem (CID 87740694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).