3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate

C11H9F3O3S — CID 11129603

IUPAC3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=Cc2ccccc2CC1)C(F)(F)F
InChIInChI=1S/C11H9F3O3S/c12-11(13,14)18(15,16)17-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,7H,5-6H2
InChIKeyWVJWMRGYVRVPQU-UHFFFAOYSA-N
MW278.25 g/mol
LogP2.84
Rot. Bonds2

About 3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate

3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate (PubChem CID 11129603) has the molecular formula C11H9F3O3S and a molecular weight of 278.25 g/mol. Its IUPAC name is 3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate
PubChem CID11129603
Molecular FormulaC11H9F3O3S
Molecular Weight278.25 g/mol
Exact Mass278.02
IUPAC Name3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=Cc2ccccc2CC1)C(F)(F)F
InChIInChI=1S/C11H9F3O3S/c12-11(13,14)18(15,16)17-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,7H,5-6H2
InChIKeyWVJWMRGYVRVPQU-UHFFFAOYSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Phenylcyclohex-1-enyl trifluoromethanesulfonate
CID 10881318
Methanesulfonic acid, trifluoro-, 3,4-dihydro-1-naphthalenyl ester
CID 10967830
1H-Inden-2-yl trifluoromethanesulfonate
CID 15491810
(4-Benzylcyclohexen-1-yl) trifluoromethanesulfonate
CID 11001725
2-Phenylcyclohex-1-enyl trifluoromethanesulfonate
CID 11358665
Trifluoromethanesulfonic acid 1H-indene-3-yl ester
CID 12088950
3-Phenyl-1-(trifluoromethanesulfonyloxy)propane
CID 13452363
4-Phenyl-1-trifluoromethanesulfonyloxybutane
CID 23284295
Trifluoromethanesulfonic acid 5-phenylpentyl ester
CID 53855173
(6-Bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate
CID 130319223
4-Phenylbut-1-en-2-yl trifluoromethanesulfonate
CID 142720829
Trifluoromethanesulfonic acid phenethyl ester
CID 11149470

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate?
The IUPAC name of 3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate (CID 11129603) is 3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate?
The canonical SMILES for 3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate is O=S(=O)(OC1=Cc2ccccc2CC1)C(F)(F)F.
What is the InChIKey of 3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate?
The InChIKey is WVJWMRGYVRVPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3S/c12-11(13,14)18(15,16)17-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,7H,5-6H2.
What are the key properties of 3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate?
3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate has a molecular weight of 278.25 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 11129603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).