3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid

C9H11F3O3S — CID 91496907

IUPAC3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid
SMILESO=S(=O)(O)C(CC1C=CC=CC1)C(F)(F)F
InChIInChI=1S/C9H11F3O3S/c10-9(11,12)8(16(13,14)15)6-7-4-2-1-3-5-7/h1-4,7-8H,5-6H2,(H,13,14,15)
InChIKeyYLLOXMGDOXHKDR-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.33
Rot. Bonds3

About 3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid

3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid (PubChem CID 91496907) has the molecular formula C9H11F3O3S and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid
PubChem CID91496907
Molecular FormulaC9H11F3O3S
Molecular Weight256.25 g/mol
Exact Mass256.04
IUPAC Name3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid
SMILESO=S(=O)(O)C(CC1C=CC=CC1)C(F)(F)F
InChIInChI=1S/C9H11F3O3S/c10-9(11,12)8(16(13,14)15)6-7-4-2-1-3-5-7/h1-4,7-8H,5-6H2,(H,13,14,15)
InChIKeyYLLOXMGDOXHKDR-UHFFFAOYSA-N
XLogP2.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.33
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 3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid?
The IUPAC name of 3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid (CID 91496907) is 3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid.
What is the SMILES notation for 3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid?
The canonical SMILES for 3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid is O=S(=O)(O)C(CC1C=CC=CC1)C(F)(F)F.
What is the InChIKey of 3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid?
The InChIKey is YLLOXMGDOXHKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3S/c10-9(11,12)8(16(13,14)15)6-7-4-2-1-3-5-7/h1-4,7-8H,5-6H2,(H,13,14,15).
What are the key properties of 3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid?
3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid has a molecular weight of 256.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-2,4-dien-1-yl-1,1,1-trifluoropropane-2-sulfonic acid is sourced from PubChem (CID 91496907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).