2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid

C11H12F3NO5S — CID 115515847

IUPAC2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCC(F)(F)F)ccc1O
InChIInChI=1S/C11H12F3NO5S/c12-11(13,14)4-1-5-15-21(19,20)7-2-3-9(16)8(6-7)10(17)18/h2-3,6,15-16H,1,4-5H2,(H,17,18)
InChIKeyFVELUCRHOKDKTO-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.71
Rot. Bonds6

About 2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid

2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid (PubChem CID 115515847) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is 2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
PubChem CID115515847
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCCC(F)(F)F)ccc1O
InChIInChI=1S/C11H12F3NO5S/c12-11(13,14)4-1-5-15-21(19,20)7-2-3-9(16)8(6-7)10(17)18/h2-3,6,15-16H,1,4-5H2,(H,17,18)
InChIKeyFVELUCRHOKDKTO-UHFFFAOYSA-N
XLogP1.71
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sulfosalicylic Acid
CID 7322
5-Sulfosalicylic acid hydrate
CID 665025
3-((2,2,2-Trifluoroethyl)sulfamoyl)benzoic acid
CID 4992775
Sulfosalicylic acid dihydrate
CID 2723734
2-Hydroxy-5-(pyrrolidine-1-sulfonyl)benzoic acid
CID 1652848
Benzoic acid, 2-hydroxy-5-sulfo-, sodium salt (1:1)
CID 23662856
2-Hydroxy-5-(2-mercapto-ethylsulfamoyl)-benzoic acid
CID 447400
5-{[(4-Carboxybutyl)amino]sulfonyl}-2-methoxybenzoic acid
CID 2355944
5-(5-Carboxy-pentylsulfamoyl)-2-methoxy-benzoic acid
CID 2404298
2-hydroxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 8097209
5-(Chlorosulfonyl)-2-hydroxybenzoic acid
CID 2777240
2-Hydroxy-5-sulfamoylbenzoic acid
CID 7731270

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid?
The IUPAC name of 2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid (CID 115515847) is 2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid?
The canonical SMILES for 2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)NCCCC(F)(F)F)ccc1O.
What is the InChIKey of 2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid?
The InChIKey is FVELUCRHOKDKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c12-11(13,14)4-1-5-15-21(19,20)7-2-3-9(16)8(6-7)10(17)18/h2-3,6,15-16H,1,4-5H2,(H,17,18).
What are the key properties of 2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid?
2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid has a molecular weight of 327.28 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(4,4,4-trifluorobutylsulfamoyl)benzoic acid is sourced from PubChem (CID 115515847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).