[4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate

C8H5BrF3O2S- — CID 174373945

IUPAC[4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate
SMILESO=S([O-])Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C8H6BrF3O2S/c9-6-2-1-5(4-15(13)14)7(3-6)8(10,11)12/h1-3H,4H2,(H,13,14)/p-1
InChIKeyNREULDIWQBCHQG-UHFFFAOYSA-M
MW302.09 g/mol
LogP2.85
Rot. Bonds2

About [4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate

[4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate (PubChem CID 174373945) has the molecular formula C8H5BrF3O2S- and a molecular weight of 302.09 g/mol. Its IUPAC name is [4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate
PubChem CID174373945
Molecular FormulaC8H5BrF3O2S-
Molecular Weight302.09 g/mol
Exact Mass300.92
IUPAC Name[4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate
SMILESO=S([O-])Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C8H6BrF3O2S/c9-6-2-1-5(4-15(13)14)7(3-6)8(10,11)12/h1-3H,4H2,(H,13,14)/p-1
InChIKeyNREULDIWQBCHQG-UHFFFAOYSA-M
XLogP2.85
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.09
LogP ≤ 52.85
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-2-(trifluoromethyl)phenyl]methanesulfinate?
The IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate (CID 174373945) is [4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate.
What is the SMILES notation for [4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate?
The canonical SMILES for [4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate is O=S([O-])Cc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of [4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate?
The InChIKey is NREULDIWQBCHQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6BrF3O2S/c9-6-2-1-5(4-15(13)14)7(3-6)8(10,11)12/h1-3H,4H2,(H,13,14)/p-1.
What are the key properties of [4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate?
[4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate has a molecular weight of 302.09 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate is sourced from PubChem (CID 174373945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).