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

C11H12O6S — CID 117433322

IUPAC3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OC1CS(=O)(=O)C1
InChIInChI=1S/C11H12O6S/c1-16-9-3-2-7(11(12)13)4-10(9)17-8-5-18(14,15)6-8/h2-4,8H,5-6H2,1H3,(H,12,13)
InChIKeyIGONQGLUDSAXRW-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.57
Rot. Bonds4

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

3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid (PubChem CID 117433322) has the molecular formula C11H12O6S and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
PubChem CID117433322
Molecular FormulaC11H12O6S
Molecular Weight272.28 g/mol
Exact Mass272.04
IUPAC Name3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OC1CS(=O)(=O)C1
InChIInChI=1S/C11H12O6S/c1-16-9-3-2-7(11(12)13)4-10(9)17-8-5-18(14,15)6-8/h2-4,8H,5-6H2,1H3,(H,12,13)
InChIKeyIGONQGLUDSAXRW-UHFFFAOYSA-N
XLogP0.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
CID 117428990
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid
CID 117443314
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
4-methoxy-3-(1-methylpiperidin-3-yl)oxybenzoic acid
CID 117417074
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoic acid
CID 117053796
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol
CID 117457854
3-methoxy-4-(thian-4-yloxy)benzoic acid
CID 117424675
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
CID 117463616

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid?
The IUPAC name of 3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid (CID 117433322) is 3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid.
What is the SMILES notation for 3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid?
The canonical SMILES for 3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1OC1CS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid?
The InChIKey is IGONQGLUDSAXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6S/c1-16-9-3-2-7(11(12)13)4-10(9)17-8-5-18(14,15)6-8/h2-4,8H,5-6H2,1H3,(H,12,13).
What are the key properties of 3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid?
3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid has a molecular weight of 272.28 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid is sourced from PubChem (CID 117433322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).