2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one

C19H11ClO6S2 — CID 91384916

IUPAC2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one
SMILESO=C1C(=CC(Cl)C=C2C(=O)c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H11ClO6S2/c20-11(9-16-18(21)12-5-1-3-7-14(12)27(16,23)24)10-17-19(22)13-6-2-4-8-15(13)28(17,25)26/h1-11H
InChIKeyTYWOGCBICNKHLA-UHFFFAOYSA-N
MW434.88 g/mol
LogP2.70
Rot. Bonds2

About 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one

2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 91384916) has the molecular formula C19H11ClO6S2 and a molecular weight of 434.88 g/mol. Its IUPAC name is 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one
PubChem CID91384916
Molecular FormulaC19H11ClO6S2
Molecular Weight434.88 g/mol
Exact Mass433.97
IUPAC Name2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one
SMILESO=C1C(=CC(Cl)C=C2C(=O)c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H11ClO6S2/c20-11(9-16-18(21)12-5-1-3-7-14(12)27(16,23)24)10-17-19(22)13-6-2-4-8-15(13)28(17,25)26/h1-11H
InChIKeyTYWOGCBICNKHLA-UHFFFAOYSA-N
XLogP2.70
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1-dioxo-2-[2-phenyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1-benzothiophen-3-one
CID 91406597
(2E)-2-[(E)-3-methoxyprop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 12067740
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
(2E)-2-(furan-2-ylmethylidene)-1,1-dioxo-1-benzothiophen-3-one
CID 117061012
2,3-dibromo-1,1-dioxothiochromen-4-one
CID 12614496
(2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one
CID 20617930
ethane;2-methyl-10,10-dioxothioxanthen-9-one
CID 145125707
(2E)-1,1-dioxo-2-[(5-phenylfuro[2,3-d][1,3]oxazol-2-yl)methylidene]-1-benzothiophen-3-one
CID 168736305
carbanide;dibenzothiophene 5,5-dioxide;ethane;tricosakis(yttrium)
CID 158868960
4-ethyl-10,10-dioxothioxanthen-9-one
CID 10564103
9,10,10-trioxothioxanthene-4-carbonitrile
CID 10492181
CID 66807709
CID 66807709

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one?
The IUPAC name of 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one (CID 91384916) is 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one.
What is the SMILES notation for 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one?
The canonical SMILES for 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one is O=C1C(=CC(Cl)C=C2C(=O)c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one?
The InChIKey is TYWOGCBICNKHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClO6S2/c20-11(9-16-18(21)12-5-1-3-7-14(12)27(16,23)24)10-17-19(22)13-6-2-4-8-15(13)28(17,25)26/h1-11H.
What are the key properties of 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one?
2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 434.88 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)propylidene]-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 91384916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).