1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid

C8H7F4NO5S2 — CID 88855212

IUPAC1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C8H7F4NO5S2/c9-7(10,8(11,12)20(16,17)18)19(14,15)13-6-4-2-1-3-5-6/h1-5,13H,(H,16,17,18)
InChIKeyGBPKEYXYIGDCAV-UHFFFAOYSA-N
MW337.27 g/mol
LogP1.50
Rot. Bonds5

About 1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid (PubChem CID 88855212) has the molecular formula C8H7F4NO5S2 and a molecular weight of 337.27 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid
PubChem CID88855212
Molecular FormulaC8H7F4NO5S2
Molecular Weight337.27 g/mol
Exact Mass336.97
IUPAC Name1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C8H7F4NO5S2/c9-7(10,8(11,12)20(16,17)18)19(14,15)13-6-4-2-1-3-5-6/h1-5,13H,(H,16,17,18)
InChIKeyGBPKEYXYIGDCAV-UHFFFAOYSA-N
XLogP1.50
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-hydroxy-N-phenylethanesulfonamide
CID 154485726
1,1,1-tribromo-N-phenylmethanesulfonamide
CID 23576861
phenylsulfamic acid
CID 160771078
N-phenylsulfamoyl chloride
CID 11564615
CID 175862337
CID 175862337
CID 11441475
CID 11441475
2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid
CID 171929933
1,1,2,2,2-pentafluoro-N-(4-methoxyphenyl)ethanesulfonamide
CID 129295019
benzene;trifluoromethanesulfonic acid
CID 87157881
N-phenylaniline;sulfuric acid
CID 11486
1-N,4-N-bis(phenylsulfamoyl)benzene-1,4-diamine
CID 139179736
diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid
CID 171922889

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid (CID 88855212) is 1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)S(=O)(=O)Nc1ccccc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid?
The InChIKey is GBPKEYXYIGDCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F4NO5S2/c9-7(10,8(11,12)20(16,17)18)19(14,15)13-6-4-2-1-3-5-6/h1-5,13H,(H,16,17,18).
What are the key properties of 1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid has a molecular weight of 337.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid is sourced from PubChem (CID 88855212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).