[3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate

C18H13F3O6S — CID 3473251

IUPAC[3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate
SMILESCOc1ccccc1-c1c(C(F)(F)F)oc2cc(OS(C)(=O)=O)ccc2c1=O
InChIInChI=1S/C18H13F3O6S/c1-25-13-6-4-3-5-11(13)15-16(22)12-8-7-10(27-28(2,23)24)9-14(12)26-17(15)18(19,20)21/h3-9H,1-2H3
InChIKeyKFJNGIKNWQUZAN-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.83
Rot. Bonds4

About [3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate

[3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate (PubChem CID 3473251) has the molecular formula C18H13F3O6S and a molecular weight of 414.36 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate
PubChem CID3473251
Molecular FormulaC18H13F3O6S
Molecular Weight414.36 g/mol
Exact Mass414.04
IUPAC Name[3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate
SMILESCOc1ccccc1-c1c(C(F)(F)F)oc2cc(OS(C)(=O)=O)ccc2c1=O
InChIInChI=1S/C18H13F3O6S/c1-25-13-6-4-3-5-11(13)15-16(22)12-8-7-10(27-28(2,23)24)9-14(12)26-17(15)18(19,20)21/h3-9H,1-2H3
InChIKeyKFJNGIKNWQUZAN-UHFFFAOYSA-N
XLogP3.83
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate?
The IUPAC name of [3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate (CID 3473251) is [3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate.
What is the SMILES notation for [3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate?
The canonical SMILES for [3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate is COc1ccccc1-c1c(C(F)(F)F)oc2cc(OS(C)(=O)=O)ccc2c1=O.
What is the InChIKey of [3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate?
The InChIKey is KFJNGIKNWQUZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O6S/c1-25-13-6-4-3-5-11(13)15-16(22)12-8-7-10(27-28(2,23)24)9-14(12)26-17(15)18(19,20)21/h3-9H,1-2H3.
What are the key properties of [3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate?
[3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate has a molecular weight of 414.36 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] methanesulfonate is sourced from PubChem (CID 3473251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).