2-(bromomethyl)-4-chlorobenzenesulfinic acid

C7H6BrClO2S — CID 118042760

IUPAC2-(bromomethyl)-4-chlorobenzenesulfinic acid
SMILESO=S(O)c1ccc(Cl)cc1CBr
InChIInChI=1S/C7H6BrClO2S/c8-4-5-3-6(9)1-2-7(5)12(10)11/h1-3H,4H2,(H,10,11)
InChIKeyVMPVSVOXFNDWBP-UHFFFAOYSA-N
MW269.55 g/mol
LogP2.82
Rot. Bonds2

About 2-(bromomethyl)-4-chlorobenzenesulfinic acid

2-(bromomethyl)-4-chlorobenzenesulfinic acid (PubChem CID 118042760) has the molecular formula C7H6BrClO2S and a molecular weight of 269.55 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chlorobenzenesulfinic acid.

Molecular Properties

Compound Name2-(bromomethyl)-4-chlorobenzenesulfinic acid
PubChem CID118042760
Molecular FormulaC7H6BrClO2S
Molecular Weight269.55 g/mol
Exact Mass267.90
IUPAC Name2-(bromomethyl)-4-chlorobenzenesulfinic acid
SMILESO=S(O)c1ccc(Cl)cc1CBr
InChIInChI=1S/C7H6BrClO2S/c8-4-5-3-6(9)1-2-7(5)12(10)11/h1-3H,4H2,(H,10,11)
InChIKeyVMPVSVOXFNDWBP-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.55
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-2-methylbenzene-1-sulfonyl chloride
CID 41748
2-(Bromomethyl)-4-chlorobenzenesulfonyl fluoride
CID 303935
Benzenesulfonylfluoride, 2-(bromomethyl)-6-chloro-
CID 308443
Benzenesulfonylfluoride, 4-chloro-2-methyl-
CID 321843
4-Chloro-2-(trifluoromethyl)benzenesulfonic acid
CID 112705026
4-Chloro-2-(trifluoromethyl)benzenesulfinate
CID 174389607
Dodecyl 4-chlorobenzenesulfonic acid
CID 171365825
[2-(Bromomethyl)-4-chlorophenyl]-pentafluoro-lambda6-sulfane
CID 66523569
4-Chloro-2-[2-(4-fluorophenyl)ethenyl]benzenesulfinic acid
CID 69302637
4-Chloro-2-(trifluoromethyl)benzenesulfinic acid
CID 114287110
4-Chloro-2-ethenylbenzenesulfonic acid
CID 3020113
2-Chloro-6-methylbenzenesulfonic acid
CID 3021095

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chlorobenzenesulfinic acid?
The IUPAC name of 2-(bromomethyl)-4-chlorobenzenesulfinic acid (CID 118042760) is 2-(bromomethyl)-4-chlorobenzenesulfinic acid.
What is the SMILES notation for 2-(bromomethyl)-4-chlorobenzenesulfinic acid?
The canonical SMILES for 2-(bromomethyl)-4-chlorobenzenesulfinic acid is O=S(O)c1ccc(Cl)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-chlorobenzenesulfinic acid?
The InChIKey is VMPVSVOXFNDWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO2S/c8-4-5-3-6(9)1-2-7(5)12(10)11/h1-3H,4H2,(H,10,11).
What are the key properties of 2-(bromomethyl)-4-chlorobenzenesulfinic acid?
2-(bromomethyl)-4-chlorobenzenesulfinic acid has a molecular weight of 269.55 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-chlorobenzenesulfinic acid is sourced from PubChem (CID 118042760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).