4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate

C7H4BrClFO2S- — CID 57254843

IUPAC4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate
SMILESO=S([O-])c1ccc(Br)c(Cl)c1CF
InChIInChI=1S/C7H5BrClFO2S/c8-5-1-2-6(13(11)12)4(3-10)7(5)9/h1-2H,3H2,(H,11,12)/p-1
InChIKeySFXKCIVRLSVZAE-UHFFFAOYSA-M
MW286.53 g/mol
LogP2.81
Rot. Bonds2

About 4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate

4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate (PubChem CID 57254843) has the molecular formula C7H4BrClFO2S- and a molecular weight of 286.53 g/mol. Its IUPAC name is 4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate.

Molecular Properties

Compound Name4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate
PubChem CID57254843
Molecular FormulaC7H4BrClFO2S-
Molecular Weight286.53 g/mol
Exact Mass284.88
IUPAC Name4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate
SMILESO=S([O-])c1ccc(Br)c(Cl)c1CF
InChIInChI=1S/C7H5BrClFO2S/c8-5-1-2-6(13(11)12)4(3-10)7(5)9/h1-2H,3H2,(H,11,12)/p-1
InChIKeySFXKCIVRLSVZAE-UHFFFAOYSA-M
XLogP2.81
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-3-chloro-2-(fluoromethyl)benzenesulfinate?
The IUPAC name of 4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate (CID 57254843) is 4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate.
What is the SMILES notation for 4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate?
The canonical SMILES for 4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate is O=S([O-])c1ccc(Br)c(Cl)c1CF.
What is the InChIKey of 4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate?
The InChIKey is SFXKCIVRLSVZAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5BrClFO2S/c8-5-1-2-6(13(11)12)4(3-10)7(5)9/h1-2H,3H2,(H,11,12)/p-1.
What are the key properties of 4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate?
4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate has a molecular weight of 286.53 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-2-(fluoromethyl)benzenesulfinate is sourced from PubChem (CID 57254843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).