3-(difluoromethylsulfonyl)benzenesulfinic acid

C7H6F2O4S2 — CID 165455555

IUPAC3-(difluoromethylsulfonyl)benzenesulfinic acid
SMILESO=S(O)c1cccc(S(=O)(=O)C(F)F)c1
InChIInChI=1S/C7H6F2O4S2/c8-7(9)15(12,13)6-3-1-2-5(4-6)14(10)11/h1-4,7H,(H,10,11)
InChIKeyJTSOFZPSQXZILH-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.26
Rot. Bonds3

About 3-(difluoromethylsulfonyl)benzenesulfinic acid

3-(difluoromethylsulfonyl)benzenesulfinic acid (PubChem CID 165455555) has the molecular formula C7H6F2O4S2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-(difluoromethylsulfonyl)benzenesulfinic acid.

Molecular Properties

Compound Name3-(difluoromethylsulfonyl)benzenesulfinic acid
PubChem CID165455555
Molecular FormulaC7H6F2O4S2
Molecular Weight256.25 g/mol
Exact Mass255.97
IUPAC Name3-(difluoromethylsulfonyl)benzenesulfinic acid
SMILESO=S(O)c1cccc(S(=O)(=O)C(F)F)c1
InChIInChI=1S/C7H6F2O4S2/c8-7(9)15(12,13)6-3-1-2-5(4-6)14(10)11/h1-4,7H,(H,10,11)
InChIKeyJTSOFZPSQXZILH-UHFFFAOYSA-N
XLogP1.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.26
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

3-(difluoromethylsulfonyl)aniline
CID 102538435
1-bromo-3-(difluoromethylsulfonyl)benzene
CID 102538433
CID 53444038
CID 53444038
bis(benzenesulfonyl)methanesulfinic acid
CID 142336859
3-(3-sulfinobenzoyl)benzenesulfinic acid
CID 57198965
3-amino-N-[3-(difluoromethylsulfonyl)phenyl]propanamide
CID 119315938
lithium;benzenesulfinic acid;hydride
CID 173027233
CID 66692277
CID 66692277
2-chloro-5-(difluoromethylsulfonyl)aniline
CID 825468
3-(difluoromethylsulfonyl)pyridine
CID 75530035
3-sulfamoylbenzenesulfinate
CID 19860050
2-amino-N-[3-(difluoromethylsulfonyl)phenyl]pentanamide
CID 119315948

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfonyl)benzenesulfinic acid?
The IUPAC name of 3-(difluoromethylsulfonyl)benzenesulfinic acid (CID 165455555) is 3-(difluoromethylsulfonyl)benzenesulfinic acid.
What is the SMILES notation for 3-(difluoromethylsulfonyl)benzenesulfinic acid?
The canonical SMILES for 3-(difluoromethylsulfonyl)benzenesulfinic acid is O=S(O)c1cccc(S(=O)(=O)C(F)F)c1.
What is the InChIKey of 3-(difluoromethylsulfonyl)benzenesulfinic acid?
The InChIKey is JTSOFZPSQXZILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O4S2/c8-7(9)15(12,13)6-3-1-2-5(4-6)14(10)11/h1-4,7H,(H,10,11).
What are the key properties of 3-(difluoromethylsulfonyl)benzenesulfinic acid?
3-(difluoromethylsulfonyl)benzenesulfinic acid has a molecular weight of 256.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfonyl)benzenesulfinic acid is sourced from PubChem (CID 165455555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).