1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone

C10H7ClO3S — CID 117196745

IUPAC1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)C1=Cc2cccc(Cl)c2S1(=O)=O
InChIInChI=1S/C10H7ClO3S/c1-6(12)9-5-7-3-2-4-8(11)10(7)15(9,13)14/h2-5H,1H3
InChIKeyXLAUREYDWCWSHY-UHFFFAOYSA-N
MW242.68 g/mol
LogP2.06
Rot. Bonds1

About 1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone

1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone (PubChem CID 117196745) has the molecular formula C10H7ClO3S and a molecular weight of 242.68 g/mol. Its IUPAC name is 1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone
PubChem CID117196745
Molecular FormulaC10H7ClO3S
Molecular Weight242.68 g/mol
Exact Mass241.98
IUPAC Name1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)C1=Cc2cccc(Cl)c2S1(=O)=O
InChIInChI=1S/C10H7ClO3S/c1-6(12)9-5-7-3-2-4-8(11)10(7)15(9,13)14/h2-5H,1H3
InChIKeyXLAUREYDWCWSHY-UHFFFAOYSA-N
XLogP2.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone (CID 117196745) is 1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone is CC(=O)C1=Cc2cccc(Cl)c2S1(=O)=O.
What is the InChIKey of 1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone?
The InChIKey is XLAUREYDWCWSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO3S/c1-6(12)9-5-7-3-2-4-8(11)10(7)15(9,13)14/h2-5H,1H3.
What are the key properties of 1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone?
1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone has a molecular weight of 242.68 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 117196745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).