methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate

C10H10F3NO4S — CID 12050375

IUPACmethyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)C)c(F)c(F)c1F
InChIInChI=1S/C10H10F3NO4S/c1-14(2)19(16,17)6-4-5(10(15)18-3)7(11)9(13)8(6)12/h4H,1-3H3
InChIKeyMVXFOTPRMAXNGA-UHFFFAOYSA-N
MW297.25 g/mol
LogP1.14
Rot. Bonds3

About methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate

methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate (PubChem CID 12050375) has the molecular formula C10H10F3NO4S and a molecular weight of 297.25 g/mol. Its IUPAC name is methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate
PubChem CID12050375
Molecular FormulaC10H10F3NO4S
Molecular Weight297.25 g/mol
Exact Mass297.03
IUPAC Namemethyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)C)c(F)c(F)c1F
InChIInChI=1S/C10H10F3NO4S/c1-14(2)19(16,17)6-4-5(10(15)18-3)7(11)9(13)8(6)12/h4H,1-3H3
InChIKeyMVXFOTPRMAXNGA-UHFFFAOYSA-N
XLogP1.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate
CID 22101466
methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate
CID 22101471
methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate
CID 136561862
dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate
CID 2306785
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate
CID 167700409
methyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate
CID 155168043
methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919416
methyl 2,3-difluoro-5-methoxy-4-methylbenzoate
CID 163198256
methyl 2-[cyclopropyl(methyl)sulfamoyl]-4-fluorobenzoate
CID 113230618
methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
CID 19754855

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate?
The IUPAC name of methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate (CID 12050375) is methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate.
What is the SMILES notation for methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate?
The canonical SMILES for methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate is COC(=O)c1cc(S(=O)(=O)N(C)C)c(F)c(F)c1F.
What is the InChIKey of methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate?
The InChIKey is MVXFOTPRMAXNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4S/c1-14(2)19(16,17)6-4-5(10(15)18-3)7(11)9(13)8(6)12/h4H,1-3H3.
What are the key properties of methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate?
methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate has a molecular weight of 297.25 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate is sourced from PubChem (CID 12050375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).