2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate

C7H5BrFO3S- — CID 174442544

IUPAC2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate
SMILESO=S([O-])c1c(F)cc(CO)cc1Br
InChIInChI=1S/C7H6BrFO3S/c8-5-1-4(3-10)2-6(9)7(5)13(11)12/h1-2,10H,3H2,(H,11,12)/p-1
InChIKeyXEIBBIADSWFCDF-UHFFFAOYSA-M
MW268.08 g/mol
LogP1.32
Rot. Bonds2

About 2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate

2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate (PubChem CID 174442544) has the molecular formula C7H5BrFO3S- and a molecular weight of 268.08 g/mol. Its IUPAC name is 2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate.

Molecular Properties

Compound Name2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate
PubChem CID174442544
Molecular FormulaC7H5BrFO3S-
Molecular Weight268.08 g/mol
Exact Mass266.91
IUPAC Name2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate
SMILESO=S([O-])c1c(F)cc(CO)cc1Br
InChIInChI=1S/C7H6BrFO3S/c8-5-1-4(3-10)2-6(9)7(5)13(11)12/h1-2,10H,3H2,(H,11,12)/p-1
InChIKeyXEIBBIADSWFCDF-UHFFFAOYSA-M
XLogP1.32
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-bromo-4,6-difluorobenzenesulfinate
CID 50998722
sodium 2-bromo-6-fluoro-4-methylbenzenesulfinate
CID 146155210
(4-amino-3-bromo-5-fluorophenyl)methanol
CID 71721412
sodium 2-bromo-6-fluorobenzenesulfinate
CID 114287174
[2-fluoro-5-(hydroxymethyl)phenyl]methanesulfinate
CID 174834928
[3-bromo-5-(3-bromo-4-fluorophenyl)sulfonyl-4-fluorophenyl]methanol
CID 142587686
2-bromo-6-fluoro-4-propylphenol
CID 69428563
(3-bromo-4-fluoro-5-methoxyphenyl)methanol
CID 84698241
[4-(bromomethyl)-3-fluorophenyl]methanol
CID 72712924
[4-[(2-bromophenyl)methyl-methylamino]-3,5-difluorophenyl]methanol
CID 63077747
(3,5-difluoro-4-isocyanophenyl)methanol
CID 155654687
(3,4-difluorophenyl)methanol
CID 522833

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate?
The IUPAC name of 2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate (CID 174442544) is 2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate.
What is the SMILES notation for 2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate?
The canonical SMILES for 2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate is O=S([O-])c1c(F)cc(CO)cc1Br.
What is the InChIKey of 2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate?
The InChIKey is XEIBBIADSWFCDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6BrFO3S/c8-5-1-4(3-10)2-6(9)7(5)13(11)12/h1-2,10H,3H2,(H,11,12)/p-1.
What are the key properties of 2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate?
2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate has a molecular weight of 268.08 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-4-(hydroxymethyl)benzenesulfinate is sourced from PubChem (CID 174442544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).