3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid

C12H14O6S — CID 54914559

IUPAC3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14O6S/c1-17-10-3-2-8(12(13)14)6-11(10)18-9-4-5-19(15,16)7-9/h2-3,6,9H,4-5,7H2,1H3,(H,13,14)
InChIKeySHVLLSSIJSGOAI-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.96
Rot. Bonds4

About 3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid

3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid (PubChem CID 54914559) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
PubChem CID54914559
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Name3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14O6S/c1-17-10-3-2-8(12(13)14)6-11(10)18-9-4-5-19(15,16)7-9/h2-3,6,9H,4-5,7H2,1H3,(H,13,14)
InChIKeySHVLLSSIJSGOAI-UHFFFAOYSA-N
XLogP0.96
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
CID 117433322
4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid
CID 63320702
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide
CID 54914693
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
CID 117428990
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
4-methoxy-3-(1-methylpiperidin-3-yl)oxybenzoic acid
CID 117417074
4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoic acid
CID 117053796
methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate
CID 54914653
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone
CID 113389568
3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid
CID 61057124
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid (CID 54914559) is 3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1OC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid?
The InChIKey is SHVLLSSIJSGOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c1-17-10-3-2-8(12(13)14)6-11(10)18-9-4-5-19(15,16)7-9/h2-3,6,9H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid?
3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid has a molecular weight of 286.31 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid is sourced from PubChem (CID 54914559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).