(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate

C18H15F3O4S — CID 129096575

IUPAC(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCc2cc(OCc3ccccc3)ccc21)C(F)(F)F
InChIInChI=1S/C18H15F3O4S/c19-18(20,21)26(22,23)25-17-8-4-7-14-11-15(9-10-16(14)17)24-12-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2
InChIKeyVZQMDKDTFOZBKJ-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.42
Rot. Bonds5

About (6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate

(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 129096575) has the molecular formula C18H15F3O4S and a molecular weight of 384.38 g/mol. Its IUPAC name is (6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID129096575
Molecular FormulaC18H15F3O4S
Molecular Weight384.38 g/mol
Exact Mass384.06
IUPAC Name(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCc2cc(OCc3ccccc3)ccc21)C(F)(F)F
InChIInChI=1S/C18H15F3O4S/c19-18(20,21)26(22,23)25-17-8-4-7-14-11-15(9-10-16(14)17)24-12-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2
InChIKeyVZQMDKDTFOZBKJ-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.42
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

4-methyl-7-phenylmethoxy-1,2-dihydronaphthalene
CID 23121671
(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11243752
8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate
CID 11833200
(2E)-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetate
CID 23111685
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;6-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 139435678
1-methyl-6-phenylmethoxy-3,4-dihydronaphthalene-2-carbaldehyde
CID 23121517
methyl (2E)-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetate
CID 59590801
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-one
CID 170705975
1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizine-2,4-dione
CID 122641936

Frequently Asked Questions

What is the IUPAC name of (6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate (CID 129096575) is (6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate is O=S(=O)(OC1=CCCc2cc(OCc3ccccc3)ccc21)C(F)(F)F.
What is the InChIKey of (6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is VZQMDKDTFOZBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O4S/c19-18(20,21)26(22,23)25-17-8-4-7-14-11-15(9-10-16(14)17)24-12-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2.
What are the key properties of (6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 384.38 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 129096575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).