4-bromo-2-(2-oxopropyl)benzenesulfinate

C9H8BrO3S- — CID 174843062

IUPAC4-bromo-2-(2-oxopropyl)benzenesulfinate
SMILESCC(=O)Cc1cc(Br)ccc1S(=O)[O-]
InChIInChI=1S/C9H9BrO3S/c1-6(11)4-7-5-8(10)2-3-9(7)14(12)13/h2-3,5H,4H2,1H3,(H,12,13)/p-1
InChIKeyBBCQNGFFAQIVIH-UHFFFAOYSA-M
MW276.13 g/mol
LogP1.82
Rot. Bonds3

About 4-bromo-2-(2-oxopropyl)benzenesulfinate

4-bromo-2-(2-oxopropyl)benzenesulfinate (PubChem CID 174843062) has the molecular formula C9H8BrO3S- and a molecular weight of 276.13 g/mol. Its IUPAC name is 4-bromo-2-(2-oxopropyl)benzenesulfinate.

Molecular Properties

Compound Name4-bromo-2-(2-oxopropyl)benzenesulfinate
PubChem CID174843062
Molecular FormulaC9H8BrO3S-
Molecular Weight276.13 g/mol
Exact Mass274.94
IUPAC Name4-bromo-2-(2-oxopropyl)benzenesulfinate
SMILESCC(=O)Cc1cc(Br)ccc1S(=O)[O-]
InChIInChI=1S/C9H9BrO3S/c1-6(11)4-7-5-8(10)2-3-9(7)14(12)13/h2-3,5H,4H2,1H3,(H,12,13)/p-1
InChIKeyBBCQNGFFAQIVIH-UHFFFAOYSA-M
XLogP1.82
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-oxopropyl)benzenesulfinate?
The IUPAC name of 4-bromo-2-(2-oxopropyl)benzenesulfinate (CID 174843062) is 4-bromo-2-(2-oxopropyl)benzenesulfinate.
What is the SMILES notation for 4-bromo-2-(2-oxopropyl)benzenesulfinate?
The canonical SMILES for 4-bromo-2-(2-oxopropyl)benzenesulfinate is CC(=O)Cc1cc(Br)ccc1S(=O)[O-].
What is the InChIKey of 4-bromo-2-(2-oxopropyl)benzenesulfinate?
The InChIKey is BBCQNGFFAQIVIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9BrO3S/c1-6(11)4-7-5-8(10)2-3-9(7)14(12)13/h2-3,5H,4H2,1H3,(H,12,13)/p-1.
What are the key properties of 4-bromo-2-(2-oxopropyl)benzenesulfinate?
4-bromo-2-(2-oxopropyl)benzenesulfinate has a molecular weight of 276.13 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-oxopropyl)benzenesulfinate is sourced from PubChem (CID 174843062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).