1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone

C16H12O5S — CID 10757764

IUPAC1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)Oc1ccc(C(C)=O)cc1S2(=O)=O
InChIInChI=1S/C16H12O5S/c1-9(17)11-4-6-15-14(7-11)21-13-5-3-12(10(2)18)8-16(13)22(15,19)20/h3-8H,1-2H3
InChIKeyBPQFBIOMKSUYNQ-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.03
Rot. Bonds2

About 1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone

1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone (PubChem CID 10757764) has the molecular formula C16H12O5S and a molecular weight of 316.33 g/mol. Its IUPAC name is 1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone.

Molecular Properties

Compound Name1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone
PubChem CID10757764
Molecular FormulaC16H12O5S
Molecular Weight316.33 g/mol
Exact Mass316.04
IUPAC Name1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)Oc1ccc(C(C)=O)cc1S2(=O)=O
InChIInChI=1S/C16H12O5S/c1-9(17)11-4-6-15-14(7-11)21-13-5-3-12(10(2)18)8-16(13)22(15,19)20/h3-8H,1-2H3
InChIKeyBPQFBIOMKSUYNQ-UHFFFAOYSA-N
XLogP3.03
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(phenylsulfonyl)ethanone
CID 975410
Methanone, (4-(4-(methylsulfonyl)phenoxy)phenyl)phenyl-
CID 514878
1-(10,10-Dioxophenoxathiin-2-yl)ethanone
CID 515177
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 3552700
1-(3,4-Dimethoxyphenyl)-3-tosylpropan-1-one
CID 4127777
Methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate
CID 10495759
3-Ethyl-phenoxathiine 10-oxide
CID 10752822
Ethanone, 1-(4-(4-(methylsulfonyl)phenoxy)phenyl)-
CID 514879
1-(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-ethanone
CID 10333539
1-(8-Acetylphenoxathiin-2-yl)ethanone
CID 467587
2-Acetylphenoxathiin
CID 515174
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 78323856

Frequently Asked Questions

What is the IUPAC name of 1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone?
The IUPAC name of 1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone (CID 10757764) is 1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone.
What is the SMILES notation for 1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone?
The canonical SMILES for 1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone is CC(=O)c1ccc2c(c1)Oc1ccc(C(C)=O)cc1S2(=O)=O.
What is the InChIKey of 1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone?
The InChIKey is BPQFBIOMKSUYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5S/c1-9(17)11-4-6-15-14(7-11)21-13-5-3-12(10(2)18)8-16(13)22(15,19)20/h3-8H,1-2H3.
What are the key properties of 1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone?
1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone has a molecular weight of 316.33 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-acetyl-10,10-dioxophenoxathiin-3-yl)ethanone is sourced from PubChem (CID 10757764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).