6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)

C52H44F6O8S3 — CID 158764119

IUPAC6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)
SMILESCOc1ccc(C2(C)SCc3cc(OC(F)(F)F)ccc3C2=O)cc1.COc1ccc(C2(C)SCc3cc(OC(F)(F)F)ccc3C2=O)cc1.COc1ccc2c(c1)C(=O)C(c1ccccc1)SC2
InChIInChI=1S/2C18H15F3O3S.C16H14O2S/c2*1-17(12-3-5-13(23-2)6-4-12)16(22)15-8-7-14(24-18(19,20)21)9-11(15)10-25-17;1-18-13-8-7-12-10-19-16(15(17)14(12)9-13)11-5-3-2-4-6-11/h2*3-9H,10H2,1-2H3;2-9,16H,10H2,1H3
InChIKeyIPASTELRXBQVLI-UHFFFAOYSA-N
MW1007.11 g/mol
LogP13.74
Rot. Bonds8

About 6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)

6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one) (PubChem CID 158764119) has the molecular formula C52H44F6O8S3 and a molecular weight of 1007.11 g/mol. Its IUPAC name is 6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one).

Molecular Properties

Compound Name6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)
PubChem CID158764119
Molecular FormulaC52H44F6O8S3
Molecular Weight1007.11 g/mol
Exact Mass1006.21
IUPAC Name6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)
SMILESCOc1ccc(C2(C)SCc3cc(OC(F)(F)F)ccc3C2=O)cc1.COc1ccc(C2(C)SCc3cc(OC(F)(F)F)ccc3C2=O)cc1.COc1ccc2c(c1)C(=O)C(c1ccccc1)SC2
InChIInChI=1S/2C18H15F3O3S.C16H14O2S/c2*1-17(12-3-5-13(23-2)6-4-12)16(22)15-8-7-14(24-18(19,20)21)9-11(15)10-25-17;1-18-13-8-7-12-10-19-16(15(17)14(12)9-13)11-5-3-2-4-6-11/h2*3-9H,10H2,1-2H3;2-9,16H,10H2,1H3
InChIKeyIPASTELRXBQVLI-UHFFFAOYSA-N
XLogP13.74
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.11
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

7-Methoxy-3-phenyl-1H-isothiochromen-4(3H)-one
CID 308180
3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one
CID 9947425
7-Methoxy-3-(trifluoroacetyl)-isothiochroman-4-one
CID 67593801
[2-(4-Methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727590
[2-(3-Methoxyphenyl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727722
[2-(4-Methoxynaphthalen-1-yl)-2-oxoethyl]-dimethylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 140088686
CID 140088691
CID 140088691
3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)
CID 158457279
1-(2-Methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 159161110
CID 159507908
CID 159507908
7-methoxy-3-methyl-3-(2-methylphenyl)-2H-thiochromen-4-one;(3S,4S)-3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
CID 159843231
1-(2,3-Dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione)
CID 159924773

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)?
The IUPAC name of 6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one) (CID 158764119) is 6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one).
What is the SMILES notation for 6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)?
The canonical SMILES for 6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one) is COc1ccc(C2(C)SCc3cc(OC(F)(F)F)ccc3C2=O)cc1.COc1ccc(C2(C)SCc3cc(OC(F)(F)F)ccc3C2=O)cc1.COc1ccc2c(c1)C(=O)C(c1ccccc1)SC2.
What is the InChIKey of 6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)?
The InChIKey is IPASTELRXBQVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15F3O3S.C16H14O2S/c2*1-17(12-3-5-13(23-2)6-4-12)16(22)15-8-7-14(24-18(19,20)21)9-11(15)10-25-17;1-18-13-8-7-12-10-19-16(15(17)14(12)9-13)11-5-3-2-4-6-11/h2*3-9H,10H2,1-2H3;2-9,16H,10H2,1H3.
What are the key properties of 6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)?
6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one) has a molecular weight of 1007.11 g/mol, XLogP of 13.74, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one) is sourced from PubChem (CID 158764119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).