3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one

C20H13F6O6S2Se- — CID 154713857

IUPAC3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one
SMILESCOc1ccc(-c2[se]c3ccccc3c(=O)c2C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H13F6O6S2Se/c1-32-12-8-6-11(7-9-12)18-14(17(27)13-4-2-3-5-15(13)35-18)10-16(33(28,29)19(21,22)23)34(30,31)20(24,25)26/h2-9H,10H2,1H3/q-1
InChIKeyNJDFHUBBXBXEOL-UHFFFAOYSA-N
MW606.40 g/mol
LogP3.83
Rot. Bonds6

About 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one

3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one (PubChem CID 154713857) has the molecular formula C20H13F6O6S2Se- and a molecular weight of 606.40 g/mol. Its IUPAC name is 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one.

Molecular Properties

Compound Name3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one
PubChem CID154713857
Molecular FormulaC20H13F6O6S2Se-
Molecular Weight606.40 g/mol
Exact Mass606.92
IUPAC Name3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one
SMILESCOc1ccc(-c2[se]c3ccccc3c(=O)c2C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H13F6O6S2Se/c1-32-12-8-6-11(7-9-12)18-14(17(27)13-4-2-3-5-15(13)35-18)10-16(33(28,29)19(21,22)23)34(30,31)20(24,25)26/h2-9H,10H2,1H3/q-1
InChIKeyNJDFHUBBXBXEOL-UHFFFAOYSA-N
XLogP3.83
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((4-methoxyphenyl)methylene)-, 1,1-dioxide, (Z)-
CID 6449208
(E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57393373
(E)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 57398626
1-[4-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)sulfonylprop-1-enyl]phenyl]ethanone
CID 168271698
1-(4-Fluorophenyl)-3-(4-methoxyphenyl)-3-(phenylsulfonyl)propan-1-one
CID 2885001
2-(Methanesulfonyl)-1-(4-methoxyphenyl)ethan-1-one
CID 1483466
(E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one
CID 162354705
2-(4-methoxyphenyl)-4H-selenochromen-4-one
CID 12615363
7-Methoxy-1,1-dioxo-2-phenylthiochromen-4-one
CID 339170
3-((4-Fluorophenyl)sulfonyl)-1-(4-methoxyphenyl)-1-propanone
CID 3569193
1-Phenyl-3-(4-methoxyphenyl)-4,4,4-trifluoro-2-butene-1-one
CID 101424636
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate
CID 134884977

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one?
The IUPAC name of 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one (CID 154713857) is 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one.
What is the SMILES notation for 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one?
The canonical SMILES for 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one is COc1ccc(-c2[se]c3ccccc3c(=O)c2C[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one?
The InChIKey is NJDFHUBBXBXEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6O6S2Se/c1-32-12-8-6-11(7-9-12)18-14(17(27)13-4-2-3-5-15(13)35-18)10-16(33(28,29)19(21,22)23)34(30,31)20(24,25)26/h2-9H,10H2,1H3/q-1.
What are the key properties of 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one?
3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one has a molecular weight of 606.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-(4-methoxyphenyl)selenochromen-4-one is sourced from PubChem (CID 154713857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).