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

C6H2F6O3S — CID 87124201

IUPAC1,2,3,4,5,6-hexafluorocyclohexa-2,4-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1(F)C(F)=C(F)C(F)=C(F)C1F
InChIInChI=1S/C6H2F6O3S/c7-1-2(8)4(10)6(12,16(13,14)15)5(11)3(1)9/h4H,(H,13,14,15)
InChIKeyFMKBMHBSEWEVSK-UHFFFAOYSA-N
MW268.13 g/mol
LogP2.19
Rot. Bonds1

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

1,2,3,4,5,6-hexafluorocyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 87124201) has the molecular formula C6H2F6O3S and a molecular weight of 268.13 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexafluorocyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,2,3,4,5,6-hexafluorocyclohexa-2,4-diene-1-sulfonic acid
PubChem CID87124201
Molecular FormulaC6H2F6O3S
Molecular Weight268.13 g/mol
Exact Mass267.96
IUPAC Name1,2,3,4,5,6-hexafluorocyclohexa-2,4-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1(F)C(F)=C(F)C(F)=C(F)C1F
InChIInChI=1S/C6H2F6O3S/c7-1-2(8)4(10)6(12,16(13,14)15)5(11)3(1)9/h4H,(H,13,14,15)
InChIKeyFMKBMHBSEWEVSK-UHFFFAOYSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 52.19
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 1,2,3,4,5,6-hexafluorocyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1,2,3,4,5,6-hexafluorocyclohexa-2,4-diene-1-sulfonic acid (CID 87124201) is 1,2,3,4,5,6-hexafluorocyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1,2,3,4,5,6-hexafluorocyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1,2,3,4,5,6-hexafluorocyclohexa-2,4-diene-1-sulfonic acid is O=S(=O)(O)C1(F)C(F)=C(F)C(F)=C(F)C1F.
What is the InChIKey of 1,2,3,4,5,6-hexafluorocyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is FMKBMHBSEWEVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F6O3S/c7-1-2(8)4(10)6(12,16(13,14)15)5(11)3(1)9/h4H,(H,13,14,15).
What are the key properties of 1,2,3,4,5,6-hexafluorocyclohexa-2,4-diene-1-sulfonic acid?
1,2,3,4,5,6-hexafluorocyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 268.13 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexafluorocyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 87124201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).