2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid

C12H12F3NO6S2 — CID 87517449

IUPAC2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCSCCNC(=O)c1cccc(OS(=O)(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H12F3NO6S2/c1-23-6-5-16-10(17)7-3-2-4-8(9(7)11(18)19)22-24(20,21)12(13,14)15/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyRFFLOCBHXMNTBK-UHFFFAOYSA-N
MW387.36 g/mol
LogP1.71
Rot. Bonds7

About 2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid

2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 87517449) has the molecular formula C12H12F3NO6S2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID87517449
Molecular FormulaC12H12F3NO6S2
Molecular Weight387.36 g/mol
Exact Mass387.01
IUPAC Name2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCSCCNC(=O)c1cccc(OS(=O)(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H12F3NO6S2/c1-23-6-5-16-10(17)7-3-2-4-8(9(7)11(18)19)22-24(20,21)12(13,14)15/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyRFFLOCBHXMNTBK-UHFFFAOYSA-N
XLogP1.71
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-dihydroxy-N-(2-methylsulfanylethyl)benzamide
CID 103890422
2-(butan-2-ylcarbamoyl)-6-ethylsulfonyloxybenzoic acid
CID 87517864
2-bromo-N-(2-methylsulfanylethyl)benzamide
CID 51889373
(2,3-dicarbamoylphenyl) trifluoromethanesulfonate
CID 154454631
2-fluoro-6-(2-methylsulfanylethoxy)benzoic acid
CID 107013890
2-(4-methylsulfanylbutylcarbamoyl)benzoic acid
CID 113487285
N-(2-methylsulfanylethyl)-2-[3-(2-methylsulfanylethylcarbamoyl)-2-pyridinyl]pyridine-3-carboxamide
CID 58451928
2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid
CID 87883140
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
N-(2-methylsulfanylethyl)-3-phenylbenzamide
CID 67213717

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of 2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid (CID 87517449) is 2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for 2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for 2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid is CSCCNC(=O)c1cccc(OS(=O)(=O)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is RFFLOCBHXMNTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO6S2/c1-23-6-5-16-10(17)7-3-2-4-8(9(7)11(18)19)22-24(20,21)12(13,14)15/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid?
2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 387.36 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 87517449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).