2-fluoro-5-methylsulfonylbenzenesulfinic acid

C7H7FO4S2 — CID 70999980

IUPAC2-fluoro-5-methylsulfonylbenzenesulfinic acid
SMILESCS(=O)(=O)c1ccc(F)c(S(=O)O)c1
InChIInChI=1S/C7H7FO4S2/c1-14(11,12)5-2-3-6(8)7(4-5)13(9)10/h2-4H,1H3,(H,9,10)
InChIKeyZJJNYSXTYVXZIC-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.81
Rot. Bonds2

About 2-fluoro-5-methylsulfonylbenzenesulfinic acid

2-fluoro-5-methylsulfonylbenzenesulfinic acid (PubChem CID 70999980) has the molecular formula C7H7FO4S2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-fluoro-5-methylsulfonylbenzenesulfinic acid.

Molecular Properties

Compound Name2-fluoro-5-methylsulfonylbenzenesulfinic acid
PubChem CID70999980
Molecular FormulaC7H7FO4S2
Molecular Weight238.26 g/mol
Exact Mass237.98
IUPAC Name2-fluoro-5-methylsulfonylbenzenesulfinic acid
SMILESCS(=O)(=O)c1ccc(F)c(S(=O)O)c1
InChIInChI=1S/C7H7FO4S2/c1-14(11,12)5-2-3-6(8)7(4-5)13(9)10/h2-4H,1H3,(H,9,10)
InChIKeyZJJNYSXTYVXZIC-UHFFFAOYSA-N
XLogP0.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.81
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

1-(2-fluoro-5-methylsulfonylphenyl)ethanone
CID 83409937
2,5-difluorobenzene-1,4-disulfinic acid
CID 91023556
2-fluoro-5-methylsulfonylbenzenesulfonyl fluoride
CID 122236189
2-bromo-1-(2-fluoro-5-methylsulfonylphenyl)ethanone
CID 99770936
2-fluoro-4-methylsulfonyl-1-prop-1-en-2-ylbenzene
CID 58114334
trifluoro-(2-fluoro-4-methylsulfonylphenyl)boranuide
CID 124706262
(3,4-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262866
N'-(2-fluoro-5-methylsulfonylphenyl)sulfonylacetohydrazide
CID 61217431
2-bromo-1-(2-fluoro-4-methylsulfonylphenyl)ethanone
CID 11173933
1-[(Z)-1-chloroprop-1-enyl]-2-fluoro-4-methylsulfonylbenzene
CID 145207047
2-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736597
2-fluoro-5-methylsulfonyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60918249

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methylsulfonylbenzenesulfinic acid?
The IUPAC name of 2-fluoro-5-methylsulfonylbenzenesulfinic acid (CID 70999980) is 2-fluoro-5-methylsulfonylbenzenesulfinic acid.
What is the SMILES notation for 2-fluoro-5-methylsulfonylbenzenesulfinic acid?
The canonical SMILES for 2-fluoro-5-methylsulfonylbenzenesulfinic acid is CS(=O)(=O)c1ccc(F)c(S(=O)O)c1.
What is the InChIKey of 2-fluoro-5-methylsulfonylbenzenesulfinic acid?
The InChIKey is ZJJNYSXTYVXZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO4S2/c1-14(11,12)5-2-3-6(8)7(4-5)13(9)10/h2-4H,1H3,(H,9,10).
What are the key properties of 2-fluoro-5-methylsulfonylbenzenesulfinic acid?
2-fluoro-5-methylsulfonylbenzenesulfinic acid has a molecular weight of 238.26 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methylsulfonylbenzenesulfinic acid is sourced from PubChem (CID 70999980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).