trifluoromethyl cyclohexene-1-sulfonate

C7H9F3O3S — CID 175555743

IUPACtrifluoromethyl cyclohexene-1-sulfonate
SMILESO=S(=O)(OC(F)(F)F)C1=CCCCC1
InChIInChI=1S/C7H9F3O3S/c8-7(9,10)13-14(11,12)6-4-2-1-3-5-6/h4H,1-3,5H2
InChIKeyRZBFNMOPAHFPBY-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.31
Rot. Bonds2

About trifluoromethyl cyclohexene-1-sulfonate

trifluoromethyl cyclohexene-1-sulfonate (PubChem CID 175555743) has the molecular formula C7H9F3O3S and a molecular weight of 230.21 g/mol. Its IUPAC name is trifluoromethyl cyclohexene-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethyl cyclohexene-1-sulfonate
PubChem CID175555743
Molecular FormulaC7H9F3O3S
Molecular Weight230.21 g/mol
Exact Mass230.02
IUPAC Nametrifluoromethyl cyclohexene-1-sulfonate
SMILESO=S(=O)(OC(F)(F)F)C1=CCCCC1
InChIInChI=1S/C7H9F3O3S/c8-7(9,10)13-14(11,12)6-4-2-1-3-5-6/h4H,1-3,5H2
InChIKeyRZBFNMOPAHFPBY-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.31
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 trifluoromethyl cyclohexene-1-sulfonate?
The IUPAC name of trifluoromethyl cyclohexene-1-sulfonate (CID 175555743) is trifluoromethyl cyclohexene-1-sulfonate.
What is the SMILES notation for trifluoromethyl cyclohexene-1-sulfonate?
The canonical SMILES for trifluoromethyl cyclohexene-1-sulfonate is O=S(=O)(OC(F)(F)F)C1=CCCCC1.
What is the InChIKey of trifluoromethyl cyclohexene-1-sulfonate?
The InChIKey is RZBFNMOPAHFPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3S/c8-7(9,10)13-14(11,12)6-4-2-1-3-5-6/h4H,1-3,5H2.
What are the key properties of trifluoromethyl cyclohexene-1-sulfonate?
trifluoromethyl cyclohexene-1-sulfonate has a molecular weight of 230.21 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl cyclohexene-1-sulfonate is sourced from PubChem (CID 175555743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).