4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid

C11H12F3NO5S — CID 107264942

IUPAC4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(O)c(NS(=O)(=O)CCCC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO5S/c12-11(13,14)4-1-5-21(19,20)15-8-6-7(10(17)18)2-3-9(8)16/h2-3,6,15-16H,1,4-5H2,(H,17,18)
InChIKeyMUKHAHHKGKQEHH-UHFFFAOYSA-N
MW327.28 g/mol
LogP2.17
Rot. Bonds6

About 4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid

4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid (PubChem CID 107264942) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is 4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
PubChem CID107264942
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(O)c(NS(=O)(=O)CCCC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO5S/c12-11(13,14)4-1-5-21(19,20)15-8-6-7(10(17)18)2-3-9(8)16/h2-3,6,15-16H,1,4-5H2,(H,17,18)
InChIKeyMUKHAHHKGKQEHH-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83047507
N-(5-bromo-2-hydroxyphenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059561
4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 107264897
4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83046870
4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide
CID 106954586
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63244820
4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 108753851
3-hydroxy-4-(2-methoxyethylsulfonylamino)benzoic acid
CID 55009840
2-(4,4,4-trifluorobutylsulfonylamino)benzenesulfonyl fluoride
CID 116814342
N-(2-chloro-4-iodophenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 107606863
4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid
CID 63820852

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid?
The IUPAC name of 4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid (CID 107264942) is 4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid?
The canonical SMILES for 4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid is O=C(O)c1ccc(O)c(NS(=O)(=O)CCCC(F)(F)F)c1.
What is the InChIKey of 4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid?
The InChIKey is MUKHAHHKGKQEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c12-11(13,14)4-1-5-21(19,20)15-8-6-7(10(17)18)2-3-9(8)16/h2-3,6,15-16H,1,4-5H2,(H,17,18).
What are the key properties of 4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid?
4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid has a molecular weight of 327.28 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid is sourced from PubChem (CID 107264942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).