4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid

C8H7F3O4S2 — CID 167093200

IUPAC4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid
SMILESCc1ccc(S(=O)O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O4S2/c1-5-2-3-6(16(12)13)4-7(5)17(14,15)8(9,10)11/h2-4H,1H3,(H,12,13)
InChIKeyFITYUGOUYPAOID-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.87
Rot. Bonds2

About 4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid

4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid (PubChem CID 167093200) has the molecular formula C8H7F3O4S2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid.

Molecular Properties

Compound Name4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid
PubChem CID167093200
Molecular FormulaC8H7F3O4S2
Molecular Weight288.27 g/mol
Exact Mass287.97
IUPAC Name4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid
SMILESCc1ccc(S(=O)O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O4S2/c1-5-2-3-6(16(12)13)4-7(5)17(14,15)8(9,10)11/h2-4H,1H3,(H,12,13)
InChIKeyFITYUGOUYPAOID-UHFFFAOYSA-N
XLogP1.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.87
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

4-methyl-3-(2-methylpentan-2-yl)benzenesulfinic acid
CID 174290006
2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol
CID 20665113
4-fluoro-3-propan-2-ylbenzenesulfinic acid
CID 126565950
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656134
3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid
CID 67274601
1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene
CID 3496072
4-methyl-3-(trifluoromethyl)benzenesulfinyl chloride
CID 89299042
2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine
CID 177446301
4-chloro-3-fluorobenzenesulfinic acid
CID 67275217
4-cyclohexylsulfonyl-3-(trifluoromethoxy)benzenesulfinic acid
CID 174948508
10-methyl-3-(trifluoromethylsulfonyl)tricyclo[6.2.2.02,7]dodeca-1,3,5,7,9,11-hexaene
CID 54052841

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid?
The IUPAC name of 4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid (CID 167093200) is 4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid.
What is the SMILES notation for 4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid?
The canonical SMILES for 4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid is Cc1ccc(S(=O)O)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid?
The InChIKey is FITYUGOUYPAOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O4S2/c1-5-2-3-6(16(12)13)4-7(5)17(14,15)8(9,10)11/h2-4H,1H3,(H,12,13).
What are the key properties of 4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid?
4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid has a molecular weight of 288.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(trifluoromethylsulfonyl)benzenesulfinic acid is sourced from PubChem (CID 167093200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).