[1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate

C19H12F6O7S2 — CID 135076695

IUPAC[1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C19H12F6O7S2/c1-30-13-7-4-8-14(31-33(26,27)18(20,21)22)17(13)16-12-6-3-2-5-11(12)9-10-15(16)32-34(28,29)19(23,24)25/h2-10H,1H3
InChIKeyVXOOUDHROYCRCT-UHFFFAOYSA-N
MW530.42 g/mol
LogP4.97
Rot. Bonds6

About [1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate

[1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 135076695) has the molecular formula C19H12F6O7S2 and a molecular weight of 530.42 g/mol. Its IUPAC name is [1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID135076695
Molecular FormulaC19H12F6O7S2
Molecular Weight530.42 g/mol
Exact Mass529.99
IUPAC Name[1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C19H12F6O7S2/c1-30-13-7-4-8-14(31-33(26,27)18(20,21)22)17(13)16-12-6-3-2-5-11(12)9-10-15(16)32-34(28,29)19(23,24)25/h2-10H,1H3
InChIKeyVXOOUDHROYCRCT-UHFFFAOYSA-N
XLogP4.97
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-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

Dehydroloroglossol
CID 124338
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 57402877
Loddigesiinol A
CID 46211446
2,4,7-Trimethoxyphenanthrene
CID 15693458
2,3,4,5-Tetramethoxyphenanthrene
CID 15744526
1,2,3,4-Tetramethoxy-5-(4-methoxyphenyl)naphthalene
CID 91973771
2,5-Dihydroxy-4,9-dimethoxyphenanthrene
CID 85708330
7-Methoxyphenanthrene-2,4,5-triol
CID 134154603
2-(1-Naphthyl)resorcinol bis(trifluoromethanesulfonate)
CID 11113847
2-(3,5-Dimethoxy-phenyl)-6-methoxy-naphthalene
CID 11687939
(1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
CID 134142452
[3-(1-Adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate
CID 138975688

Frequently Asked Questions

What is the IUPAC name of [1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 135076695) is [1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is COc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of [1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is VXOOUDHROYCRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6O7S2/c1-30-13-7-4-8-14(31-33(26,27)18(20,21)22)17(13)16-12-6-3-2-5-11(12)9-10-15(16)32-34(28,29)19(23,24)25/h2-10H,1H3.
What are the key properties of [1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
[1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 530.42 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135076695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).