(4-borono-3-fluorophenyl)methanesulfinic acid

C7H8BFO4S — CID 71263445

IUPAC(4-borono-3-fluorophenyl)methanesulfinic acid
SMILESO=S(O)Cc1ccc(B(O)O)c(F)c1
InChIInChI=1S/C7H8BFO4S/c9-7-3-5(4-14(12)13)1-2-6(7)8(10)11/h1-3,10-11H,4H2,(H,12,13)
InChIKeyYHELRCPCDKCHQT-UHFFFAOYSA-N
MW218.01 g/mol
LogP-0.77
Rot. Bonds3

About (4-borono-3-fluorophenyl)methanesulfinic acid

(4-borono-3-fluorophenyl)methanesulfinic acid (PubChem CID 71263445) has the molecular formula C7H8BFO4S and a molecular weight of 218.01 g/mol. Its IUPAC name is (4-borono-3-fluorophenyl)methanesulfinic acid.

Molecular Properties

Compound Name(4-borono-3-fluorophenyl)methanesulfinic acid
PubChem CID71263445
Molecular FormulaC7H8BFO4S
Molecular Weight218.01 g/mol
Exact Mass218.02
IUPAC Name(4-borono-3-fluorophenyl)methanesulfinic acid
SMILESO=S(O)Cc1ccc(B(O)O)c(F)c1
InChIInChI=1S/C7H8BFO4S/c9-7-3-5(4-14(12)13)1-2-6(7)8(10)11/h1-3,10-11H,4H2,(H,12,13)
InChIKeyYHELRCPCDKCHQT-UHFFFAOYSA-N
XLogP-0.77
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.01
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-borono-3-fluorophenyl)methanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chloro-4-fluorophenyl)methanesulfinic acid
CID 165449429
(4-fluoro-3-formylphenyl)methanesulfinic acid
CID 174259263
[2-fluoro-4-(methylsulfonylmethyl)phenyl]boronic acid
CID 67973939
(2-fluoro-4-pentylphenyl)boronic acid
CID 54278063
[4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid
CID 56776658
[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid
CID 174589000
2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid
CID 106700633
2-(3,4-difluorophenyl)ethanesulfinic acid
CID 69424643
(4-amino-3-methoxyphenyl)methanesulfinic acid
CID 89243186
(2-fluoro-4-methylphenyl)methanesulfinic acid
CID 58298361
1-[(4-chloro-3-fluorophenyl)methylsulfinyl]propan-2-amine
CID 107889613
[4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid
CID 57497293

Frequently Asked Questions

What is the IUPAC name of (4-borono-3-fluorophenyl)methanesulfinic acid?
The IUPAC name of (4-borono-3-fluorophenyl)methanesulfinic acid (CID 71263445) is (4-borono-3-fluorophenyl)methanesulfinic acid.
What is the SMILES notation for (4-borono-3-fluorophenyl)methanesulfinic acid?
The canonical SMILES for (4-borono-3-fluorophenyl)methanesulfinic acid is O=S(O)Cc1ccc(B(O)O)c(F)c1.
What is the InChIKey of (4-borono-3-fluorophenyl)methanesulfinic acid?
The InChIKey is YHELRCPCDKCHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BFO4S/c9-7-3-5(4-14(12)13)1-2-6(7)8(10)11/h1-3,10-11H,4H2,(H,12,13).
What are the key properties of (4-borono-3-fluorophenyl)methanesulfinic acid?
(4-borono-3-fluorophenyl)methanesulfinic acid has a molecular weight of 218.01 g/mol, XLogP of -0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-borono-3-fluorophenyl)methanesulfinic acid is sourced from PubChem (CID 71263445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).