(3-bromo-2-chlorophenyl)methanesulfinate

C7H5BrClO2S- — CID 174512079

IUPAC(3-bromo-2-chlorophenyl)methanesulfinate
SMILESO=S([O-])Cc1cccc(Br)c1Cl
InChIInChI=1S/C7H6BrClO2S/c8-6-3-1-2-5(7(6)9)4-12(10)11/h1-3H,4H2,(H,10,11)/p-1
InChIKeyGKNREPMDHDCCPE-UHFFFAOYSA-M
MW268.54 g/mol
LogP2.48
Rot. Bonds2

About (3-bromo-2-chlorophenyl)methanesulfinate

(3-bromo-2-chlorophenyl)methanesulfinate (PubChem CID 174512079) has the molecular formula C7H5BrClO2S- and a molecular weight of 268.54 g/mol. Its IUPAC name is (3-bromo-2-chlorophenyl)methanesulfinate.

Molecular Properties

Compound Name(3-bromo-2-chlorophenyl)methanesulfinate
PubChem CID174512079
Molecular FormulaC7H5BrClO2S-
Molecular Weight268.54 g/mol
Exact Mass266.89
IUPAC Name(3-bromo-2-chlorophenyl)methanesulfinate
SMILESO=S([O-])Cc1cccc(Br)c1Cl
InChIInChI=1S/C7H6BrClO2S/c8-6-3-1-2-5(7(6)9)4-12(10)11/h1-3H,4H2,(H,10,11)/p-1
InChIKeyGKNREPMDHDCCPE-UHFFFAOYSA-M
XLogP2.48
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.54
LogP ≤ 52.48
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 (3-bromo-2-chlorophenyl)methanesulfinate?
The IUPAC name of (3-bromo-2-chlorophenyl)methanesulfinate (CID 174512079) is (3-bromo-2-chlorophenyl)methanesulfinate.
What is the SMILES notation for (3-bromo-2-chlorophenyl)methanesulfinate?
The canonical SMILES for (3-bromo-2-chlorophenyl)methanesulfinate is O=S([O-])Cc1cccc(Br)c1Cl.
What is the InChIKey of (3-bromo-2-chlorophenyl)methanesulfinate?
The InChIKey is GKNREPMDHDCCPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6BrClO2S/c8-6-3-1-2-5(7(6)9)4-12(10)11/h1-3H,4H2,(H,10,11)/p-1.
What are the key properties of (3-bromo-2-chlorophenyl)methanesulfinate?
(3-bromo-2-chlorophenyl)methanesulfinate has a molecular weight of 268.54 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-chlorophenyl)methanesulfinate is sourced from PubChem (CID 174512079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).