methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate

C11H12F3NO4S2 — CID 103833480

IUPACmethyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H12F3NO4S2/c1-19-10(16)8-4-2-3-5-9(8)21(17,18)15-6-7-20-11(12,13)14/h2-5,15H,6-7H2,1H3
InChIKeyUMNVIHPRZZWFEA-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.00
Rot. Bonds6

About methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate

methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate (PubChem CID 103833480) has the molecular formula C11H12F3NO4S2 and a molecular weight of 343.35 g/mol. Its IUPAC name is methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate
PubChem CID103833480
Molecular FormulaC11H12F3NO4S2
Molecular Weight343.35 g/mol
Exact Mass343.02
IUPAC Namemethyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H12F3NO4S2/c1-19-10(16)8-4-2-3-5-9(8)21(17,18)15-6-7-20-11(12,13)14/h2-5,15H,6-7H2,1H3
InChIKeyUMNVIHPRZZWFEA-UHFFFAOYSA-N
XLogP2.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-aminoethylsulfamoyl)benzoate
CID 43603433
methyl 2-[2-(ethylamino)ethylsulfamoyl]benzoate
CID 62662795
methyl 2-(2-cyclopropylethylsulfamoyl)benzoate
CID 113318696
methyl 2-(2-propan-2-yloxyethylsulfamoyl)benzoate
CID 104600714
methyl 2-(5-methoxypentylsulfamoyl)benzoate
CID 103833559
methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate
CID 103833667
methyl 2-[2-(cyclopropylamino)ethylsulfamoyl]benzoate
CID 62665529
methyl 2-(2-butoxyethylsulfamoyl)benzoate
CID 103833549
methyl 2-[2-(2-methylprop-2-enoxy)ethylsulfamoyl]benzoate
CID 115755650
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
CID 103835697
methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate
CID 103836933
methyl 2-[(1-methylcyclopropyl)methylsulfamoyl]benzoate
CID 103836700

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate (CID 103833480) is methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NCCSC(F)(F)F.
What is the InChIKey of methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate?
The InChIKey is UMNVIHPRZZWFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S2/c1-19-10(16)8-4-2-3-5-9(8)21(17,18)15-6-7-20-11(12,13)14/h2-5,15H,6-7H2,1H3.
What are the key properties of methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate?
methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate has a molecular weight of 343.35 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate is sourced from PubChem (CID 103833480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).