(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate

C14H11F3O4S — CID 145126504

IUPAC(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
SMILESCOc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C14H11F3O4S/c1-20-11-8-5-9-12(21-22(18,19)14(15,16)17)13(11)10-6-3-2-4-7-10/h2-9H,1H3
InChIKeyDYBOQACURPXMLS-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.59
Rot. Bonds4

About (3-methoxy-2-phenylphenyl) trifluoromethanesulfonate

(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate (PubChem CID 145126504) has the molecular formula C14H11F3O4S and a molecular weight of 332.30 g/mol. Its IUPAC name is (3-methoxy-2-phenylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
PubChem CID145126504
Molecular FormulaC14H11F3O4S
Molecular Weight332.30 g/mol
Exact Mass332.03
IUPAC Name(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
SMILESCOc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C14H11F3O4S/c1-20-11-8-5-9-12(21-22(18,19)14(15,16)17)13(11)10-6-3-2-4-7-10/h2-9H,1H3
InChIKeyDYBOQACURPXMLS-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.59
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

(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
1,3-dimethoxy-2-phenylbenzene;hydrochloride
CID 175871248
1-methoxy-2-phenyl-3-(trifluoromethoxy)benzene
CID 18770174
(4-tert-butyl-2,3-diphenylphenyl) trifluoromethanesulfonate
CID 23431550
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
bis(3-methoxy-2-phenylphenyl)methanone
CID 141103935
(4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate
CID 142712288
[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
[6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 50942709
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-phenylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-methoxy-2-phenylphenyl) trifluoromethanesulfonate (CID 145126504) is (3-methoxy-2-phenylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methoxy-2-phenylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-methoxy-2-phenylphenyl) trifluoromethanesulfonate is COc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1.
What is the InChIKey of (3-methoxy-2-phenylphenyl) trifluoromethanesulfonate?
The InChIKey is DYBOQACURPXMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O4S/c1-20-11-8-5-9-12(21-22(18,19)14(15,16)17)13(11)10-6-3-2-4-7-10/h2-9H,1H3.
What are the key properties of (3-methoxy-2-phenylphenyl) trifluoromethanesulfonate?
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate has a molecular weight of 332.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2-phenylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 145126504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).