3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid

C11H12F3NO4S — CID 61384560

IUPAC3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid
SMILESCN(CCC(F)(F)F)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H12F3NO4S/c1-15(6-5-11(12,13)14)20(18,19)9-4-2-3-8(7-9)10(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyZNHIAYBBGGYGNA-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.96
Rot. Bonds5

About 3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid

3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid (PubChem CID 61384560) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid
PubChem CID61384560
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid
SMILESCN(CCC(F)(F)F)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H12F3NO4S/c1-15(6-5-11(12,13)14)20(18,19)9-4-2-3-8(7-9)10(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyZNHIAYBBGGYGNA-UHFFFAOYSA-N
XLogP1.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384500
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 63694828
3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid
CID 104651414
3-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384532
3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64552719
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
3-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 60951771
3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247619
3-[bis(2-methoxyethyl)sulfamoyl]benzoic acid
CID 2119389
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671
3-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213252
3-(diethylsulfamoyl)benzoic acid;N-ethylethanamine
CID 161004191

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid (CID 61384560) is 3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid is CN(CCC(F)(F)F)S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid?
The InChIKey is ZNHIAYBBGGYGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-15(6-5-11(12,13)14)20(18,19)9-4-2-3-8(7-9)10(16)17/h2-4,7H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid?
3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid has a molecular weight of 311.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(3,3,3-trifluoropropyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 61384560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).