4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid

C6H2ClF5O4S — CID 174432799

IUPAC4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=C(F)C(F)C(Cl)(OF)C(F)=C1F
InChIInChI=1S/C6H2ClF5O4S/c7-6(16-12)4(10)1(8)3(17(13,14)15)2(9)5(6)11/h4H,(H,13,14,15)
InChIKeyWXPVJVSFFMRWBQ-UHFFFAOYSA-N
MW300.59 g/mol
LogP2.39
Rot. Bonds2

About 4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid

4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 174432799) has the molecular formula C6H2ClF5O4S and a molecular weight of 300.59 g/mol. Its IUPAC name is 4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid
PubChem CID174432799
Molecular FormulaC6H2ClF5O4S
Molecular Weight300.59 g/mol
Exact Mass299.93
IUPAC Name4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=C(F)C(F)C(Cl)(OF)C(F)=C1F
InChIInChI=1S/C6H2ClF5O4S/c7-6(16-12)4(10)1(8)3(17(13,14)15)2(9)5(6)11/h4H,(H,13,14,15)
InChIKeyWXPVJVSFFMRWBQ-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.59
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetrafluoro-4-methyl-4-(2-methylprop-2-enoyloxy)cyclohexa-1,5-diene-1-sulfonic acid
CID 163919653
1-ethylsulfonyl-N-(1-ethylsulfonyl-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl)-2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine
CID 172756898
sulfuric acid;trichloroiron
CID 162013625
2,3,4,5,6-pentafluorobenzenesulfonic acid;tantalum
CID 158411832
phosphane;sulfuric acid;zirconium
CID 174478235
beryllium;hydride;sulfuric acid
CID 174664127
hydron;phosphane;sulfuric acid
CID 173268290
sodium 2,3,5,6-tetrafluoro-4-sulfophenolate
CID 100932916
5-chloro-4-fluorothiophene-3-sulfonic acid
CID 126749934
magnesium;hydride;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 174554834
sulfuric acid;2,2,2-trifluoroethanol
CID 172737792
dipotassium;sulfonatooxy sulfate;sulfuric acid
CID 91756367

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid (CID 174432799) is 4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid is O=S(=O)(O)C1=C(F)C(F)C(Cl)(OF)C(F)=C1F.
What is the InChIKey of 4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is WXPVJVSFFMRWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClF5O4S/c7-6(16-12)4(10)1(8)3(17(13,14)15)2(9)5(6)11/h4H,(H,13,14,15).
What are the key properties of 4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid?
4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 300.59 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 174432799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).