4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid

C18H13Cl3O7S2 — CID 160734092

IUPAC4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid
SMILESO=C(Cl)c1ccc2c(c1Cl)CCS2(=O)=O.O=C(O)c1ccc2c(c1Cl)CCS2(=O)=O
InChIInChI=1S/C9H6Cl2O3S.C9H7ClO4S/c2*10-8-5-3-4-15(13,14)7(5)2-1-6(8)9(11)12/h1-2H,3-4H2;1-2H,3-4H2,(H,11,12)
InChIKeyRUSJHJBEXNEBPH-UHFFFAOYSA-N
MW511.79 g/mol
LogP3.42
Rot. Bonds2

About 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid

4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid (PubChem CID 160734092) has the molecular formula C18H13Cl3O7S2 and a molecular weight of 511.79 g/mol. Its IUPAC name is 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid
PubChem CID160734092
Molecular FormulaC18H13Cl3O7S2
Molecular Weight511.79 g/mol
Exact Mass509.92
IUPAC Name4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid
SMILESO=C(Cl)c1ccc2c(c1Cl)CCS2(=O)=O.O=C(O)c1ccc2c(c1Cl)CCS2(=O)=O
InChIInChI=1S/C9H6Cl2O3S.C9H7ClO4S/c2*10-8-5-3-4-15(13,14)7(5)2-1-6(8)9(11)12/h1-2H,3-4H2;1-2H,3-4H2,(H,11,12)
InChIKeyRUSJHJBEXNEBPH-UHFFFAOYSA-N
XLogP3.42
TPSA122.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.79
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid (CID 160734092) is 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid is O=C(Cl)c1ccc2c(c1Cl)CCS2(=O)=O.O=C(O)c1ccc2c(c1Cl)CCS2(=O)=O.
What is the InChIKey of 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid?
The InChIKey is RUSJHJBEXNEBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O3S.C9H7ClO4S/c2*10-8-5-3-4-15(13,14)7(5)2-1-6(8)9(11)12/h1-2H,3-4H2;1-2H,3-4H2,(H,11,12).
What are the key properties of 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid?
4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid has a molecular weight of 511.79 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 160734092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).