2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid

C10H9F3O7S2 — CID 18694871

IUPAC2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCc1c(C(=O)O)ccc(S(C)(=O)=O)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O7S2/c1-5-6(9(14)15)3-4-7(21(2,16)17)8(5)20-22(18,19)10(11,12)13/h3-4H,1-2H3,(H,14,15)
InChIKeyVOWISWGEZPMCTN-UHFFFAOYSA-N
MW362.30 g/mol
LogP1.33
Rot. Bonds4

About 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid

2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 18694871) has the molecular formula C10H9F3O7S2 and a molecular weight of 362.30 g/mol. Its IUPAC name is 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID18694871
Molecular FormulaC10H9F3O7S2
Molecular Weight362.30 g/mol
Exact Mass361.97
IUPAC Name2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCc1c(C(=O)O)ccc(S(C)(=O)=O)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O7S2/c1-5-6(9(14)15)3-4-7(21(2,16)17)8(5)20-22(18,19)10(11,12)13/h3-4H,1-2H3,(H,14,15)
InChIKeyVOWISWGEZPMCTN-UHFFFAOYSA-N
XLogP1.33
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid (CID 18694871) is 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid is Cc1c(C(=O)O)ccc(S(C)(=O)=O)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is VOWISWGEZPMCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O7S2/c1-5-6(9(14)15)3-4-7(21(2,16)17)8(5)20-22(18,19)10(11,12)13/h3-4H,1-2H3,(H,14,15).
What are the key properties of 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid?
2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 362.30 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 18694871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).