2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid

C22H18BrF3O7S — CID 151745668

IUPAC2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid
SMILESCOc1ccc(COC(C(=O)O)c2c(C)cc3c(Br)cccc3c2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H18BrF3O7S/c1-12-10-16-15(4-3-5-17(16)23)19(33-34(29,30)22(24,25)26)18(12)20(21(27)28)32-11-13-6-8-14(31-2)9-7-13/h3-10,20H,11H2,1-2H3,(H,27,28)
InChIKeyRNLSOTNJFULPIT-UHFFFAOYSA-N
MW563.34 g/mol
LogP5.49
Rot. Bonds8

About 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid

2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid (PubChem CID 151745668) has the molecular formula C22H18BrF3O7S and a molecular weight of 563.34 g/mol. Its IUPAC name is 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid
PubChem CID151745668
Molecular FormulaC22H18BrF3O7S
Molecular Weight563.34 g/mol
Exact Mass561.99
IUPAC Name2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid
SMILESCOc1ccc(COC(C(=O)O)c2c(C)cc3c(Br)cccc3c2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H18BrF3O7S/c1-12-10-16-15(4-3-5-17(16)23)19(33-34(29,30)22(24,25)26)18(12)20(21(27)28)32-11-13-6-8-14(31-2)9-7-13/h3-10,20H,11H2,1-2H3,(H,27,28)
InChIKeyRNLSOTNJFULPIT-UHFFFAOYSA-N
XLogP5.49
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.34
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 87279320
[3-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 61391527
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
2-[1-(4-chlorophenyl)-3-methyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 87279263
(5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate
CID 86691979
ethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate
CID 118027233
(2-bromo-6-nitrophenyl) trifluoromethanesulfonate
CID 122200849
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
(2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide
CID 11486607
3-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 82140730
2-bromo-5-methoxy-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 46590406

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid?
The IUPAC name of 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid (CID 151745668) is 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid is COc1ccc(COC(C(=O)O)c2c(C)cc3c(Br)cccc3c2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid?
The InChIKey is RNLSOTNJFULPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3O7S/c1-12-10-16-15(4-3-5-17(16)23)19(33-34(29,30)22(24,25)26)18(12)20(21(27)28)32-11-13-6-8-14(31-2)9-7-13/h3-10,20H,11H2,1-2H3,(H,27,28).
What are the key properties of 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid?
2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid has a molecular weight of 563.34 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid is sourced from PubChem (CID 151745668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).