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

C11H11F4NO4S — CID 83047507

IUPAC3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)CCCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H11F4NO4S/c12-8-6-7(10(17)18)2-3-9(8)16-21(19,20)5-1-4-11(13,14)15/h2-3,6,16H,1,4-5H2,(H,17,18)
InChIKeyJETKMHPGWVQGMB-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.61
Rot. Bonds6

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

3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid (PubChem CID 83047507) has the molecular formula C11H11F4NO4S and a molecular weight of 329.27 g/mol. Its IUPAC name is 3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
PubChem CID83047507
Molecular FormulaC11H11F4NO4S
Molecular Weight329.27 g/mol
Exact Mass329.03
IUPAC Name3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)CCCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H11F4NO4S/c12-8-6-7(10(17)18)2-3-9(8)16-21(19,20)5-1-4-11(13,14)15/h2-3,6,16H,1,4-5H2,(H,17,18)
InChIKeyJETKMHPGWVQGMB-UHFFFAOYSA-N
XLogP2.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 107264942
4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83046870
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 63190339
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
N-(5-bromo-2-hydroxyphenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059561
N-(2-chloro-4-iodophenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 107606863
3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 105116126
4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid
CID 63820852
3-(chloromethylsulfonylamino)-4-fluorobenzoic acid
CID 63664744
4,4,4-trifluoro-N-(4-hydroxy-2,5-dimethylphenyl)butane-1-sulfonamide
CID 106954586
4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid
CID 138697752
2-(4,4,4-trifluorobutylsulfonylamino)benzenesulfonyl fluoride
CID 116814342

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid (CID 83047507) is 3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid is O=C(O)c1ccc(NS(=O)(=O)CCCC(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid?
The InChIKey is JETKMHPGWVQGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO4S/c12-8-6-7(10(17)18)2-3-9(8)16-21(19,20)5-1-4-11(13,14)15/h2-3,6,16H,1,4-5H2,(H,17,18).
What are the key properties of 3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid?
3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid has a molecular weight of 329.27 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid is sourced from PubChem (CID 83047507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).