4-(4-bromophenyl)benzenesulfinate

C12H8BrO2S- — CID 91198426

IUPAC4-(4-bromophenyl)benzenesulfinate
SMILESO=S([O-])c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C12H9BrO2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)16(14)15/h1-8H,(H,14,15)/p-1
InChIKeyOEHGZRDADFQKAY-UHFFFAOYSA-M
MW296.17 g/mol
LogP3.35
Rot. Bonds2

About 4-(4-bromophenyl)benzenesulfinate

4-(4-bromophenyl)benzenesulfinate (PubChem CID 91198426) has the molecular formula C12H8BrO2S- and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-(4-bromophenyl)benzenesulfinate.

Molecular Properties

Compound Name4-(4-bromophenyl)benzenesulfinate
PubChem CID91198426
Molecular FormulaC12H8BrO2S-
Molecular Weight296.17 g/mol
Exact Mass294.94
IUPAC Name4-(4-bromophenyl)benzenesulfinate
SMILESO=S([O-])c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C12H9BrO2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)16(14)15/h1-8H,(H,14,15)/p-1
InChIKeyOEHGZRDADFQKAY-UHFFFAOYSA-M
XLogP3.35
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)benzenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4'-Bromo-4-mercaptobiphenyl
CID 13193704
4-[4-(4-Bromophenyl)phenyl]benzenesulfonamide
CID 127024991
4'-Bromobiphenyl-4-sulfonyl chloride
CID 2756845
4-(4-Bromophenyl)benzene-1-sulfonamide
CID 59097633
E-4-bromostyryl phenyl sulfone
CID 9949099
1-Bromo-4-{[(4-methylphenyl)sulfonyl]methyl}benzene
CID 2996005
1-[(Z)-2-(4-bromophenyl)-2-fluoroethenyl]sulfonyl-4-methylbenzene
CID 177852161
4-[3-(4-Bromophenyl)-5-phenyl-cyclopent-2-en-1-yl]benzenesulfonamide
CID 71597105
1-[1-(4-Bromophenyl)ethylsulfonyl]-4-methylbenzene
CID 135065541
1-[2-(4-Bromophenyl)ethynylsulfonyl]-4-methylbenzene
CID 12916662
4-Bromophenethyl 4-methylbenzenesulfonate
CID 14606696
[(4-Bromophenyl)-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 20400361

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)benzenesulfinate?
The IUPAC name of 4-(4-bromophenyl)benzenesulfinate (CID 91198426) is 4-(4-bromophenyl)benzenesulfinate.
What is the SMILES notation for 4-(4-bromophenyl)benzenesulfinate?
The canonical SMILES for 4-(4-bromophenyl)benzenesulfinate is O=S([O-])c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)benzenesulfinate?
The InChIKey is OEHGZRDADFQKAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9BrO2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)16(14)15/h1-8H,(H,14,15)/p-1.
What are the key properties of 4-(4-bromophenyl)benzenesulfinate?
4-(4-bromophenyl)benzenesulfinate has a molecular weight of 296.17 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)benzenesulfinate is sourced from PubChem (CID 91198426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).