4-cyano-2-fluorobenzenesulfonic acid

C7H4FNO3S — CID 58462884

IUPAC4-cyano-2-fluorobenzenesulfonic acid
SMILESN#Cc1ccc(S(=O)(=O)O)c(F)c1
InChIInChI=1S/C7H4FNO3S/c8-6-3-5(4-9)1-2-7(6)13(10,11)12/h1-3H,(H,10,11,12)
InChIKeyPCUYGQKIRYLMIQ-UHFFFAOYSA-N
MW201.18 g/mol
LogP0.94
Rot. Bonds1

About 4-cyano-2-fluorobenzenesulfonic acid

4-cyano-2-fluorobenzenesulfonic acid (PubChem CID 58462884) has the molecular formula C7H4FNO3S and a molecular weight of 201.18 g/mol. Its IUPAC name is 4-cyano-2-fluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-cyano-2-fluorobenzenesulfonic acid
PubChem CID58462884
Molecular FormulaC7H4FNO3S
Molecular Weight201.18 g/mol
Exact Mass200.99
IUPAC Name4-cyano-2-fluorobenzenesulfonic acid
SMILESN#Cc1ccc(S(=O)(=O)O)c(F)c1
InChIInChI=1S/C7H4FNO3S/c8-6-3-5(4-9)1-2-7(6)13(10,11)12/h1-3H,(H,10,11,12)
InChIKeyPCUYGQKIRYLMIQ-UHFFFAOYSA-N
XLogP0.94
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 67530919
acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid
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CID 11469289
2-fluoro-4-sulfamoylbenzenesulfonic acid
CID 174894500
N-[4-cyano-2-[(2,4-difluorophenyl)sulfonylamino]phenyl]-2,4-difluorobenzenesulfonamide
CID 70140206
N-(4-cyanophenyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 62983286
3-fluoro-4-iodobenzonitrile
CID 24721521
(E)-2-(4-cyano-2-fluorophenyl)-N-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonylethenesulfonamide
CID 11524889
2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81228812
2-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836011
3-fluoro-4-nitrosobenzonitrile
CID 88884017
3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 124691037

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluorobenzenesulfonic acid?
The IUPAC name of 4-cyano-2-fluorobenzenesulfonic acid (CID 58462884) is 4-cyano-2-fluorobenzenesulfonic acid.
What is the SMILES notation for 4-cyano-2-fluorobenzenesulfonic acid?
The canonical SMILES for 4-cyano-2-fluorobenzenesulfonic acid is N#Cc1ccc(S(=O)(=O)O)c(F)c1.
What is the InChIKey of 4-cyano-2-fluorobenzenesulfonic acid?
The InChIKey is PCUYGQKIRYLMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FNO3S/c8-6-3-5(4-9)1-2-7(6)13(10,11)12/h1-3H,(H,10,11,12).
What are the key properties of 4-cyano-2-fluorobenzenesulfonic acid?
4-cyano-2-fluorobenzenesulfonic acid has a molecular weight of 201.18 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluorobenzenesulfonic acid is sourced from PubChem (CID 58462884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).