(3-cyanophenyl) 3,4-difluorobenzenesulfonate

C13H7F2NO3S — CID 51169234

IUPAC(3-cyanophenyl) 3,4-difluorobenzenesulfonate
SMILESN#Cc1cccc(OS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H7F2NO3S/c14-12-5-4-11(7-13(12)15)20(17,18)19-10-3-1-2-9(6-10)8-16/h1-7H
InChIKeyQAWKHUVYIPDGES-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.60
Rot. Bonds3

About (3-cyanophenyl) 3,4-difluorobenzenesulfonate

(3-cyanophenyl) 3,4-difluorobenzenesulfonate (PubChem CID 51169234) has the molecular formula C13H7F2NO3S and a molecular weight of 295.27 g/mol. Its IUPAC name is (3-cyanophenyl) 3,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name(3-cyanophenyl) 3,4-difluorobenzenesulfonate
PubChem CID51169234
Molecular FormulaC13H7F2NO3S
Molecular Weight295.27 g/mol
Exact Mass295.01
IUPAC Name(3-cyanophenyl) 3,4-difluorobenzenesulfonate
SMILESN#Cc1cccc(OS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H7F2NO3S/c14-12-5-4-11(7-13(12)15)20(17,18)19-10-3-1-2-9(6-10)8-16/h1-7H
InChIKeyQAWKHUVYIPDGES-UHFFFAOYSA-N
XLogP2.60
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyanophenyl) 3-chlorobenzenesulfonate
CID 51169238
(3-cyanophenyl) 2-cyanobenzenesulfonate
CID 25496663
(3-cyanophenyl) propane-1-sulfonate
CID 174308289
(3-cyanophenyl) 5-methylthiophene-2-sulfonate
CID 47109822
(2,4-dichlorophenyl) 3-cyanobenzenesulfonate
CID 51169820
(3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate
CID 31534432
(3-cyanophenyl) cyanate
CID 134259418
(3,4-difluorophenyl) 3-acetylbenzenesulfonate
CID 26943963
phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746551
N-(2-amino-4-cyanophenyl)-3,4-difluorobenzenesulfonamide
CID 78965177
3-(difluoromethoxy)benzonitrile
CID 2736988
3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide
CID 62815564

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 3,4-difluorobenzenesulfonate?
The IUPAC name of (3-cyanophenyl) 3,4-difluorobenzenesulfonate (CID 51169234) is (3-cyanophenyl) 3,4-difluorobenzenesulfonate.
What is the SMILES notation for (3-cyanophenyl) 3,4-difluorobenzenesulfonate?
The canonical SMILES for (3-cyanophenyl) 3,4-difluorobenzenesulfonate is N#Cc1cccc(OS(=O)(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of (3-cyanophenyl) 3,4-difluorobenzenesulfonate?
The InChIKey is QAWKHUVYIPDGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO3S/c14-12-5-4-11(7-13(12)15)20(17,18)19-10-3-1-2-9(6-10)8-16/h1-7H.
What are the key properties of (3-cyanophenyl) 3,4-difluorobenzenesulfonate?
(3-cyanophenyl) 3,4-difluorobenzenesulfonate has a molecular weight of 295.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 3,4-difluorobenzenesulfonate is sourced from PubChem (CID 51169234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).