3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid

C10H9F4NO4S — CID 106290548

IUPAC3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCC(F)(F)C(F)F)c1
InChIInChI=1S/C10H9F4NO4S/c11-9(12)10(13,14)5-15-20(18,19)7-3-1-2-6(4-7)8(16)17/h1-4,9,15H,5H2,(H,16,17)
InChIKeyYDUZIWUPJYWLTA-UHFFFAOYSA-N
MW315.24 g/mol
LogP1.56
Rot. Bonds6

About 3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid

3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid (PubChem CID 106290548) has the molecular formula C10H9F4NO4S and a molecular weight of 315.24 g/mol. Its IUPAC name is 3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid
PubChem CID106290548
Molecular FormulaC10H9F4NO4S
Molecular Weight315.24 g/mol
Exact Mass315.02
IUPAC Name3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCC(F)(F)C(F)F)c1
InChIInChI=1S/C10H9F4NO4S/c11-9(12)10(13,14)5-15-20(18,19)7-3-1-2-6(4-7)8(16)17/h1-4,9,15H,5H2,(H,16,17)
InChIKeyYDUZIWUPJYWLTA-UHFFFAOYSA-N
XLogP1.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 2442822
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CID 65034105
3-(hydroxysulfamoyl)benzoic acid
CID 10727486
3-[2-[2-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoic acid
CID 167955743
3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390643
3-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83202394
3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 72882295
3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
CID 61401315
3-(2,2,3,3-tetrafluoropropylsulfamoyl)thiophene-2-carboxylic acid
CID 114169173
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]benzoic acid
CID 62499277
3-(furan-2-ylmethylsulfamoyl)benzoic acid
CID 972732
CID 87378552
CID 87378552

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid?
The IUPAC name of 3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid (CID 106290548) is 3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid?
The canonical SMILES for 3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)NCC(F)(F)C(F)F)c1.
What is the InChIKey of 3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid?
The InChIKey is YDUZIWUPJYWLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO4S/c11-9(12)10(13,14)5-15-20(18,19)7-3-1-2-6(4-7)8(16)17/h1-4,9,15H,5H2,(H,16,17).
What are the key properties of 3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid?
3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid has a molecular weight of 315.24 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid is sourced from PubChem (CID 106290548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).