2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate

C9H11F3O3S — CID 90296707

IUPAC2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate
SMILESCC1C=C(S(=O)(=O)OCC(F)(F)F)C=CC1
InChIInChI=1S/C9H11F3O3S/c1-7-3-2-4-8(5-7)16(13,14)15-6-9(10,11)12/h2,4-5,7H,3,6H2,1H3
InChIKeyAPZWPWYVXYKJHE-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.38
Rot. Bonds3

About 2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate

2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate (PubChem CID 90296707) has the molecular formula C9H11F3O3S and a molecular weight of 256.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate
PubChem CID90296707
Molecular FormulaC9H11F3O3S
Molecular Weight256.25 g/mol
Exact Mass256.04
IUPAC Name2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate
SMILESCC1C=C(S(=O)(=O)OCC(F)(F)F)C=CC1
InChIInChI=1S/C9H11F3O3S/c1-7-3-2-4-8(5-7)16(13,14)15-6-9(10,11)12/h2,4-5,7H,3,6H2,1H3
InChIKeyAPZWPWYVXYKJHE-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate (CID 90296707) is 2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate is CC1C=C(S(=O)(=O)OCC(F)(F)F)C=CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate?
The InChIKey is APZWPWYVXYKJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3S/c1-7-3-2-4-8(5-7)16(13,14)15-6-9(10,11)12/h2,4-5,7H,3,6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate?
2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate has a molecular weight of 256.25 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate is sourced from PubChem (CID 90296707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).