2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid

C10H9ClO4S — CID 117202014

IUPAC2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
SMILESO=C(O)CC1CS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C10H9ClO4S/c11-7-1-2-9-8(4-7)6(3-10(12)13)5-16(9,14)15/h1-2,4,6H,3,5H2,(H,12,13)
InChIKeyMBVQZYJPICFPFL-UHFFFAOYSA-N
MW260.70 g/mol
LogP1.69
Rot. Bonds2

About 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid

2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid (PubChem CID 117202014) has the molecular formula C10H9ClO4S and a molecular weight of 260.70 g/mol. Its IUPAC name is 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
PubChem CID117202014
Molecular FormulaC10H9ClO4S
Molecular Weight260.70 g/mol
Exact Mass259.99
IUPAC Name2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
SMILESO=C(O)CC1CS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C10H9ClO4S/c11-7-1-2-9-8(4-7)6(3-10(12)13)5-16(9,14)15/h1-2,4,6H,3,5H2,(H,12,13)
InChIKeyMBVQZYJPICFPFL-UHFFFAOYSA-N
XLogP1.69
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 117201994
5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 117202009
3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol
CID 117202373
2-(5-chloro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid
CID 59613925
2-(6-chloro-2,3-dihydro-1-benzofuran-3-yl)acetic acid
CID 83754448
2-(7-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetic acid
CID 84634747
2-(1-acetyl-6-chloro-3,4-dihydro-2H-quinolin-4-yl)acetic acid
CID 82625253
1-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-propan-2-ylurea
CID 75507445
2-(6-chloro-3-oxo-1,2-dihydroinden-2-yl)acetic acid
CID 18424529
2-[2-(2,5-dichlorophenyl)cyclohexyl]acetic acid
CID 82250027
2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde
CID 117201594
3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine
CID 117201791

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid?
The IUPAC name of 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid (CID 117202014) is 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid.
What is the SMILES notation for 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid?
The canonical SMILES for 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid is O=C(O)CC1CS(=O)(=O)c2ccc(Cl)cc21.
What is the InChIKey of 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid?
The InChIKey is MBVQZYJPICFPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4S/c11-7-1-2-9-8(4-7)6(3-10(12)13)5-16(9,14)15/h1-2,4,6H,3,5H2,(H,12,13).
What are the key properties of 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid?
2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid has a molecular weight of 260.70 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetic acid is sourced from PubChem (CID 117202014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).