2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid

C6H3F5O3S — CID 58571612

IUPAC2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=C(F)C(F)=C(F)C(F)C1F
InChIInChI=1S/C6H3F5O3S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h2,4H,(H,12,13,14)
InChIKeyFQLPSPFNAWXUEX-UHFFFAOYSA-N
MW250.14 g/mol
LogP1.90
Rot. Bonds1

About 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid

2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 58571612) has the molecular formula C6H3F5O3S and a molecular weight of 250.14 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid
PubChem CID58571612
Molecular FormulaC6H3F5O3S
Molecular Weight250.14 g/mol
Exact Mass249.97
IUPAC Name2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=C(F)C(F)=C(F)C(F)C1F
InChIInChI=1S/C6H3F5O3S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h2,4H,(H,12,13,14)
InChIKeyFQLPSPFNAWXUEX-UHFFFAOYSA-N
XLogP1.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid (CID 58571612) is 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid is O=S(=O)(O)C1=C(F)C(F)=C(F)C(F)C1F.
What is the InChIKey of 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is FQLPSPFNAWXUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F5O3S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h2,4H,(H,12,13,14).
What are the key properties of 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid?
2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 250.14 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 58571612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).