4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid

C8H2F2N2O4S2 — CID 88902057

IUPAC4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid
SMILESN#Cc1c(F)cc(S(=O)(=O)O)c(F)c1S(=O)C#N
InChIInChI=1S/C8H2F2N2O4S2/c9-5-1-6(18(14,15)16)7(10)8(4(5)2-11)17(13)3-12/h1H,(H,14,15,16)
InChIKeyBMIPISHWXWURIV-UHFFFAOYSA-N
MW292.24 g/mol
LogP0.67
Rot. Bonds2

About 4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid

4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid (PubChem CID 88902057) has the molecular formula C8H2F2N2O4S2 and a molecular weight of 292.24 g/mol. Its IUPAC name is 4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid
PubChem CID88902057
Molecular FormulaC8H2F2N2O4S2
Molecular Weight292.24 g/mol
Exact Mass291.94
IUPAC Name4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid
SMILESN#Cc1c(F)cc(S(=O)(=O)O)c(F)c1S(=O)C#N
InChIInChI=1S/C8H2F2N2O4S2/c9-5-1-6(18(14,15)16)7(10)8(4(5)2-11)17(13)3-12/h1H,(H,14,15,16)
InChIKeyBMIPISHWXWURIV-UHFFFAOYSA-N
XLogP0.67
TPSA119.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid?
The IUPAC name of 4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid (CID 88902057) is 4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid.
What is the SMILES notation for 4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid?
The canonical SMILES for 4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid is N#Cc1c(F)cc(S(=O)(=O)O)c(F)c1S(=O)C#N.
What is the InChIKey of 4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid?
The InChIKey is BMIPISHWXWURIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F2N2O4S2/c9-5-1-6(18(14,15)16)7(10)8(4(5)2-11)17(13)3-12/h1H,(H,14,15,16).
What are the key properties of 4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid?
4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid has a molecular weight of 292.24 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-cyanosulfinyl-2,5-difluorobenzenesulfonic acid is sourced from PubChem (CID 88902057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).