3-(2-bromoethyl)benzenesulfinate

C8H8BrO2S- — CID 174843762

IUPAC3-(2-bromoethyl)benzenesulfinate
SMILESO=S([O-])c1cccc(CCBr)c1
InChIInChI=1S/C8H9BrO2S/c9-5-4-7-2-1-3-8(6-7)12(10)11/h1-3,6H,4-5H2,(H,10,11)/p-1
InChIKeyVTQQAGMHGZOYGJ-UHFFFAOYSA-M
MW248.12 g/mol
LogP1.86
Rot. Bonds3

About 3-(2-bromoethyl)benzenesulfinate

3-(2-bromoethyl)benzenesulfinate (PubChem CID 174843762) has the molecular formula C8H8BrO2S- and a molecular weight of 248.12 g/mol. Its IUPAC name is 3-(2-bromoethyl)benzenesulfinate.

Molecular Properties

Compound Name3-(2-bromoethyl)benzenesulfinate
PubChem CID174843762
Molecular FormulaC8H8BrO2S-
Molecular Weight248.12 g/mol
Exact Mass246.94
IUPAC Name3-(2-bromoethyl)benzenesulfinate
SMILESO=S([O-])c1cccc(CCBr)c1
InChIInChI=1S/C8H9BrO2S/c9-5-4-7-2-1-3-8(6-7)12(10)11/h1-3,6H,4-5H2,(H,10,11)/p-1
InChIKeyVTQQAGMHGZOYGJ-UHFFFAOYSA-M
XLogP1.86
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.86
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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Related Compounds

disodium;2-(3-sulfinatophenyl)acetate
CID 165453725
[3-(2-bromoethyl)phenyl]methanesulfinic acid
CID 174526773
2-[3-(2-bromoethyl)phenyl]ethanol
CID 58168543
[3-(2-bromoethyl)phenyl]methanol
CID 86049063
bis[3-(2-bromoethyl)phenyl]methanone
CID 175893594
[5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate
CID 174613261
4-(bromomethyl)benzenesulfinate
CID 66676411
sodium 3-[(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfinate
CID 160820225
sodium 3-ethoxybenzenesulfinate
CID 130538056
magnesium benzenesulfinate
CID 68530435
3-carboxybenzenesulfinate;tungsten
CID 58105249
3-(4-fluorophenyl)benzenesulfinate
CID 175483693

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)benzenesulfinate?
The IUPAC name of 3-(2-bromoethyl)benzenesulfinate (CID 174843762) is 3-(2-bromoethyl)benzenesulfinate.
What is the SMILES notation for 3-(2-bromoethyl)benzenesulfinate?
The canonical SMILES for 3-(2-bromoethyl)benzenesulfinate is O=S([O-])c1cccc(CCBr)c1.
What is the InChIKey of 3-(2-bromoethyl)benzenesulfinate?
The InChIKey is VTQQAGMHGZOYGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9BrO2S/c9-5-4-7-2-1-3-8(6-7)12(10)11/h1-3,6H,4-5H2,(H,10,11)/p-1.
What are the key properties of 3-(2-bromoethyl)benzenesulfinate?
3-(2-bromoethyl)benzenesulfinate has a molecular weight of 248.12 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)benzenesulfinate is sourced from PubChem (CID 174843762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).