[4-(2-bromophenyl)phenyl]methanesulfinic acid

C13H11BrO2S — CID 174368016

IUPAC[4-(2-bromophenyl)phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-c2ccccc2Br)cc1
InChIInChI=1S/C13H11BrO2S/c14-13-4-2-1-3-12(13)11-7-5-10(6-8-11)9-17(15)16/h1-8H,9H2,(H,15,16)
InChIKeyXEVVQKHVPRQHHC-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.84
Rot. Bonds3

About [4-(2-bromophenyl)phenyl]methanesulfinic acid

[4-(2-bromophenyl)phenyl]methanesulfinic acid (PubChem CID 174368016) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is [4-(2-bromophenyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(2-bromophenyl)phenyl]methanesulfinic acid
PubChem CID174368016
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Name[4-(2-bromophenyl)phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-c2ccccc2Br)cc1
InChIInChI=1S/C13H11BrO2S/c14-13-4-2-1-3-12(13)11-7-5-10(6-8-11)9-17(15)16/h1-8H,9H2,(H,15,16)
InChIKeyXEVVQKHVPRQHHC-UHFFFAOYSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-(2-bromophenyl)phenyl]methanesulfinic acid 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

1-bromo-2-[4-(2-methylpropyl)phenyl]benzene
CID 145150198
1-[4-(2-bromophenyl)phenyl]-N-methylmethanamine
CID 115503542
(4-pyridin-2-ylphenyl)methanesulfinic acid
CID 174730201
1-[4-(2-bromophenyl)phenyl]propan-1-one
CID 115503571
1-bromo-2-(4-methylphenyl)benzene;ethane
CID 144848259
1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfinylmethyl]phenyl]benzene
CID 70431947
[4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid
CID 174387692
[4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid
CID 174903712
1-bromo-2-phenylbenzene;propanal
CID 175328871
(3-phenylphenyl)methanesulfinic acid
CID 174376482
[4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174378593
[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid
CID 167387476

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromophenyl)phenyl]methanesulfinic acid?
The IUPAC name of [4-(2-bromophenyl)phenyl]methanesulfinic acid (CID 174368016) is [4-(2-bromophenyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [4-(2-bromophenyl)phenyl]methanesulfinic acid?
The canonical SMILES for [4-(2-bromophenyl)phenyl]methanesulfinic acid is O=S(O)Cc1ccc(-c2ccccc2Br)cc1.
What is the InChIKey of [4-(2-bromophenyl)phenyl]methanesulfinic acid?
The InChIKey is XEVVQKHVPRQHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c14-13-4-2-1-3-12(13)11-7-5-10(6-8-11)9-17(15)16/h1-8H,9H2,(H,15,16).
What are the key properties of [4-(2-bromophenyl)phenyl]methanesulfinic acid?
[4-(2-bromophenyl)phenyl]methanesulfinic acid has a molecular weight of 311.20 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromophenyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174368016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).