(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate

C12H11F3O4S — CID 11243752

IUPAC(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2
InChIInChI=1S/C12H11F3O4S/c1-18-9-6-5-8-3-2-4-11(10(8)7-9)19-20(16,17)12(13,14)15/h4-7H,2-3H2,1H3
InChIKeyNFDMYSLNTNONFR-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.85
Rot. Bonds3

About (7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate

(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 11243752) has the molecular formula C12H11F3O4S and a molecular weight of 308.28 g/mol. Its IUPAC name is (7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID11243752
Molecular FormulaC12H11F3O4S
Molecular Weight308.28 g/mol
Exact Mass308.03
IUPAC Name(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2
InChIInChI=1S/C12H11F3O4S/c1-18-9-6-5-8-3-2-4-11(10(8)7-9)19-20(16,17)12(13,14)15/h4-7H,2-3H2,1H3
InChIKeyNFDMYSLNTNONFR-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate
CID 88911410
(6-methoxy-3,4-dihydronaphthalen-1-yl) 2,2,2-trifluoroacetate
CID 14175471
(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate
CID 155625221
methyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate
CID 175661038
(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 129096575
8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate
CID 11833200
(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
CID 155712357
7-methoxy-3,4-dihydronaphthalene-1-carbonitrile
CID 11521201
(6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 156859213
(2,8-dimethoxy-11H-benzo[b]fluoren-10-yl) trifluoromethanesulfonate
CID 20616855
[(5E)-2-methoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl] trifluoromethanesulfonate
CID 155222030
(3-chloro-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl) trifluoromethanesulfonate
CID 170402543

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate (CID 11243752) is (7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate is COc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.
What is the InChIKey of (7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is NFDMYSLNTNONFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4S/c1-18-9-6-5-8-3-2-4-11(10(8)7-9)19-20(16,17)12(13,14)15/h4-7H,2-3H2,1H3.
What are the key properties of (7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 308.28 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11243752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).