4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid

C13H14F3NO5S — CID 138001320

IUPAC4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid
SMILESCN(C1CCOC1)S(=O)(=O)c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO5S/c1-17(8-4-5-22-7-8)23(20,21)9-2-3-10(12(18)19)11(6-9)13(14,15)16/h2-3,6,8H,4-5,7H2,1H3,(H,18,19)
InChIKeyKQRAXGXMPAMPTP-UHFFFAOYSA-N
MW353.32 g/mol
LogP1.81
Rot. Bonds4

About 4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid

4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 138001320) has the molecular formula C13H14F3NO5S and a molecular weight of 353.32 g/mol. Its IUPAC name is 4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid
PubChem CID138001320
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Name4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid
SMILESCN(C1CCOC1)S(=O)(=O)c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO5S/c1-17(8-4-5-22-7-8)23(20,21)9-2-3-10(12(18)19)11(6-9)13(14,15)16/h2-3,6,8H,4-5,7H2,1H3,(H,18,19)
InChIKeyKQRAXGXMPAMPTP-UHFFFAOYSA-N
XLogP1.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
CID 43610875
N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 99859364
4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 78947881
2-amino-N-methyl-N-(oxolan-3-yl)pyridine-4-sulfonamide
CID 82743975
4-amino-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82741535
3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid
CID 82732341
3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide
CID 82854734
4-(1-hydroxyethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82748017
4-(hydroxymethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745836
3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
CID 82733920
1-cyclopropyl-4-[methyl(oxolan-3-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 82731840
5-[methyl(oxolan-3-yl)sulfamoyl]thiophene-3-carboxylic acid
CID 82733477

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid (CID 138001320) is 4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid is CN(C1CCOC1)S(=O)(=O)c1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is KQRAXGXMPAMPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c1-17(8-4-5-22-7-8)23(20,21)9-2-3-10(12(18)19)11(6-9)13(14,15)16/h2-3,6,8H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid?
4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 353.32 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 138001320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).