3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid

C12H10O5S — CID 117223020

IUPAC3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid
SMILESCOc1cccc(C2=C(C(=O)O)S(=O)(=O)C=C2)c1
InChIInChI=1S/C12H10O5S/c1-17-9-4-2-3-8(7-9)10-5-6-18(15,16)11(10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKeyDGPOVUDBEDDVKV-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.43
Rot. Bonds3

About 3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid

3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid (PubChem CID 117223020) has the molecular formula C12H10O5S and a molecular weight of 266.27 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid
PubChem CID117223020
Molecular FormulaC12H10O5S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Name3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid
SMILESCOc1cccc(C2=C(C(=O)O)S(=O)(=O)C=C2)c1
InChIInChI=1S/C12H10O5S/c1-17-9-4-2-3-8(7-9)10-5-6-18(15,16)11(10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKeyDGPOVUDBEDDVKV-UHFFFAOYSA-N
XLogP1.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-methoxy-2-(3-methoxyphenyl)benzoic acid
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4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid
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3-fluoro-5-(3-methoxyphenyl)-4-methylbenzoic acid
CID 176508636
6-amino-3-(3-methoxyphenyl)pyridine-2-carboxylic acid
CID 53229205
3-chloro-5-(3-methoxyphenyl)benzoic acid
CID 53225426
5-chloro-2-(3-methoxyphenyl)benzoic acid
CID 39232676
3-(3-methoxyphenyl)pyridine-2-carboxylic acid
CID 52983911
4-(3-methoxyphenyl)thiadiazole-5-carboxylic acid
CID 66489722

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid?
The IUPAC name of 3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid (CID 117223020) is 3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid is COc1cccc(C2=C(C(=O)O)S(=O)(=O)C=C2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid?
The InChIKey is DGPOVUDBEDDVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5S/c1-17-9-4-2-3-8(7-9)10-5-6-18(15,16)11(10)12(13)14/h2-7H,1H3,(H,13,14).
What are the key properties of 3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid?
3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid has a molecular weight of 266.27 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid is sourced from PubChem (CID 117223020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).