3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride

C7H6F2O4S2 — CID 165459599

IUPAC3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)F)cc1F
InChIInChI=1S/C7H6F2O4S2/c1-14(10,11)7-3-2-5(4-6(7)8)15(9,12)13/h2-4H,1H3
InChIKeyLLFMJDFGNURRDD-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.89
Rot. Bonds2

About 3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride

3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride (PubChem CID 165459599) has the molecular formula C7H6F2O4S2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride
PubChem CID165459599
Molecular FormulaC7H6F2O4S2
Molecular Weight256.25 g/mol
Exact Mass255.97
IUPAC Name3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)F)cc1F
InChIInChI=1S/C7H6F2O4S2/c1-14(10,11)7-3-2-5(4-6(7)8)15(9,12)13/h2-4H,1H3
InChIKeyLLFMJDFGNURRDD-UHFFFAOYSA-N
XLogP0.89
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-methylsulfonylbenzenesulfonyl fluoride
CID 44725262
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433
2-fluoro-5-methylsulfonylbenzenesulfonyl fluoride
CID 122236189
N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119961970
3-fluoro-4-methylsulfonylbenzaldehyde
CID 21251732
potassium trifluoro-(3-fluoro-4-methylsulfonylphenyl)boranuide
CID 131674176
N-(2-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 119050680
N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119972350
3-fluoro-4-methylsulfonyl-N-piperidin-4-ylbenzenesulfonamide
CID 119960411
3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716059
2-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 84785221

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride?
The IUPAC name of 3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride (CID 165459599) is 3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride.
What is the SMILES notation for 3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride?
The canonical SMILES for 3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride is CS(=O)(=O)c1ccc(S(=O)(=O)F)cc1F.
What is the InChIKey of 3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride?
The InChIKey is LLFMJDFGNURRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O4S2/c1-14(10,11)7-3-2-5(4-6(7)8)15(9,12)13/h2-4H,1H3.
What are the key properties of 3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride?
3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride has a molecular weight of 256.25 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride is sourced from PubChem (CID 165459599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).