2-(4-bromo-2-fluorophenyl)benzenesulfonic acid

C12H8BrFO3S — CID 86620299

IUPAC2-(4-bromo-2-fluorophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1-c1ccc(Br)cc1F
InChIInChI=1S/C12H8BrFO3S/c13-8-5-6-9(11(14)7-8)10-3-1-2-4-12(10)18(15,16)17/h1-7H,(H,15,16,17)
InChIKeyHWSVPKDJZOLVES-UHFFFAOYSA-N
MW331.16 g/mol
LogP3.50
Rot. Bonds2

About 2-(4-bromo-2-fluorophenyl)benzenesulfonic acid

2-(4-bromo-2-fluorophenyl)benzenesulfonic acid (PubChem CID 86620299) has the molecular formula C12H8BrFO3S and a molecular weight of 331.16 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)benzenesulfonic acid
PubChem CID86620299
Molecular FormulaC12H8BrFO3S
Molecular Weight331.16 g/mol
Exact Mass329.94
IUPAC Name2-(4-bromo-2-fluorophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1-c1ccc(Br)cc1F
InChIInChI=1S/C12H8BrFO3S/c13-8-5-6-9(11(14)7-8)10-3-1-2-4-12(10)18(15,16)17/h1-7H,(H,15,16,17)
InChIKeyHWSVPKDJZOLVES-UHFFFAOYSA-N
XLogP3.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 53.50
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'-Bromobiphenyl-4-sulfonyl chloride
CID 2756845
4-(4-Bromophenyl)benzene-1-sulfonamide
CID 59097633
3-Bromo-6-fluorodibenzo[b,d]thiophene 5,5-Dioxide
CID 72703252
7-Bromo-2-fluorodibenzothiophene 5,5-dioxide
CID 72703254
4-(4-Bromophenyl)benzenesulfinate
CID 91198426
4'-Bromo-2'-fluorobiphenyl-4-sulfonyl chloride
CID 2756979
5'-Bromo-4,2'-difluoro-2-methanesulfonylbiphenyl
CID 17964845
4'-Fluorobiphenyl sulfonic acid
CID 18179513
5-Fluoro-2-phenylbenzenesulfonic acid
CID 18324012
5-Bromo-2-fluoro-2'-(methanesulfonyl)biphenyl
CID 22285273
1-Bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene
CID 23451412
2-Fluoro-6-phenylbenzenesulfonic acid
CID 53999270

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)benzenesulfonic acid?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)benzenesulfonic acid (CID 86620299) is 2-(4-bromo-2-fluorophenyl)benzenesulfonic acid.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)benzenesulfonic acid?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)benzenesulfonic acid is O=S(=O)(O)c1ccccc1-c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)benzenesulfonic acid?
The InChIKey is HWSVPKDJZOLVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFO3S/c13-8-5-6-9(11(14)7-8)10-3-1-2-4-12(10)18(15,16)17/h1-7H,(H,15,16,17).
What are the key properties of 2-(4-bromo-2-fluorophenyl)benzenesulfonic acid?
2-(4-bromo-2-fluorophenyl)benzenesulfonic acid has a molecular weight of 331.16 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)benzenesulfonic acid is sourced from PubChem (CID 86620299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).