(6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid

C6H4F4O3S — CID 89277583

IUPAC(6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=C(F)C(F)=C(F)C[C@@H]1F
InChIInChI=1S/C6H4F4O3S/c7-2-1-3(8)6(14(11,12)13)5(10)4(2)9/h3H,1H2,(H,11,12,13)/t3-/m0/s1
InChIKeyIOEDAXVVZGASBP-VKHMYHEASA-N
MW232.15 g/mol
LogP1.95
Rot. Bonds1

About (6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid

(6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 89277583) has the molecular formula C6H4F4O3S and a molecular weight of 232.15 g/mol. Its IUPAC name is (6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name(6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
PubChem CID89277583
Molecular FormulaC6H4F4O3S
Molecular Weight232.15 g/mol
Exact Mass231.98
IUPAC Name(6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=C(F)C(F)=C(F)C[C@@H]1F
InChIInChI=1S/C6H4F4O3S/c7-2-1-3(8)6(14(11,12)13)5(10)4(2)9/h3H,1H2,(H,11,12,13)/t3-/m0/s1
InChIKeyIOEDAXVVZGASBP-VKHMYHEASA-N
XLogP1.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 51.95
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 (6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of (6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid (CID 89277583) is (6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for (6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for (6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid is O=S(=O)(O)C1=C(F)C(F)=C(F)C[C@@H]1F.
What is the InChIKey of (6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is IOEDAXVVZGASBP-VKHMYHEASA-N. The full InChI is InChI=1S/C6H4F4O3S/c7-2-1-3(8)6(14(11,12)13)5(10)4(2)9/h3H,1H2,(H,11,12,13)/t3-/m0/s1.
What are the key properties of (6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid?
(6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 232.15 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,3,4,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 89277583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).