4-(tribromomethyl)benzenesulfinate

C7H4Br3O2S- — CID 69445341

IUPAC4-(tribromomethyl)benzenesulfinate
SMILESO=S([O-])c1ccc(C(Br)(Br)Br)cc1
InChIInChI=1S/C7H5Br3O2S/c8-7(9,10)5-1-3-6(4-2-5)13(11)12/h1-4H,(H,11,12)/p-1
InChIKeyJQCZZJZTNJWGMV-UHFFFAOYSA-M
MW391.89 g/mol
LogP3.22
Rot. Bonds1

About 4-(tribromomethyl)benzenesulfinate

4-(tribromomethyl)benzenesulfinate (PubChem CID 69445341) has the molecular formula C7H4Br3O2S- and a molecular weight of 391.89 g/mol. Its IUPAC name is 4-(tribromomethyl)benzenesulfinate.

Molecular Properties

Compound Name4-(tribromomethyl)benzenesulfinate
PubChem CID69445341
Molecular FormulaC7H4Br3O2S-
Molecular Weight391.89 g/mol
Exact Mass388.75
IUPAC Name4-(tribromomethyl)benzenesulfinate
SMILESO=S([O-])c1ccc(C(Br)(Br)Br)cc1
InChIInChI=1S/C7H5Br3O2S/c8-7(9,10)5-1-3-6(4-2-5)13(11)12/h1-4H,(H,11,12)/p-1
InChIKeyJQCZZJZTNJWGMV-UHFFFAOYSA-M
XLogP3.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.89
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(tribromomethyl)benzenesulfinate?
The IUPAC name of 4-(tribromomethyl)benzenesulfinate (CID 69445341) is 4-(tribromomethyl)benzenesulfinate.
What is the SMILES notation for 4-(tribromomethyl)benzenesulfinate?
The canonical SMILES for 4-(tribromomethyl)benzenesulfinate is O=S([O-])c1ccc(C(Br)(Br)Br)cc1.
What is the InChIKey of 4-(tribromomethyl)benzenesulfinate?
The InChIKey is JQCZZJZTNJWGMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5Br3O2S/c8-7(9,10)5-1-3-6(4-2-5)13(11)12/h1-4H,(H,11,12)/p-1.
What are the key properties of 4-(tribromomethyl)benzenesulfinate?
4-(tribromomethyl)benzenesulfinate has a molecular weight of 391.89 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tribromomethyl)benzenesulfinate is sourced from PubChem (CID 69445341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).