3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid

C11H12F3NO5S — CID 82712683

IUPAC3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NOCC(F)(F)F)c1C
InChIInChI=1S/C11H12F3NO5S/c1-6-3-8(10(16)17)4-9(7(6)2)21(18,19)15-20-5-11(12,13)14/h3-4,15H,5H2,1-2H3,(H,16,17)
InChIKeyVWXIDWQZQKEDQT-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.77
Rot. Bonds5

About 3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid

3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid (PubChem CID 82712683) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is 3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
PubChem CID82712683
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NOCC(F)(F)F)c1C
InChIInChI=1S/C11H12F3NO5S/c1-6-3-8(10(16)17)4-9(7(6)2)21(18,19)15-20-5-11(12,13)14/h3-4,15H,5H2,1-2H3,(H,16,17)
InChIKeyVWXIDWQZQKEDQT-UHFFFAOYSA-N
XLogP1.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712684
4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82706951
2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715012
3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 102695281
3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid
CID 82707235
5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82714803
3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
CID 106328337
4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715590
4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid
CID 114362735
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720980

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
The IUPAC name of 3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid (CID 82712683) is 3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NOCC(F)(F)F)c1C.
What is the InChIKey of 3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
The InChIKey is VWXIDWQZQKEDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c1-6-3-8(10(16)17)4-9(7(6)2)21(18,19)15-20-5-11(12,13)14/h3-4,15H,5H2,1-2H3,(H,16,17).
What are the key properties of 3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid has a molecular weight of 327.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid is sourced from PubChem (CID 82712683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).