3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid

C15H14O5S — CID 61057124

IUPAC3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C15H14O5S/c16-15(17)13-7-10-3-1-2-4-11(10)8-14(13)20-12-5-6-21(18,19)9-12/h1-4,7-8,12H,5-6,9H2,(H,16,17)
InChIKeyPYYPSILGJOBWBS-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.10
Rot. Bonds3

About 3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid

3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid (PubChem CID 61057124) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid
PubChem CID61057124
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C15H14O5S/c16-15(17)13-7-10-3-1-2-4-11(10)8-14(13)20-12-5-6-21(18,19)9-12/h1-4,7-8,12H,5-6,9H2,(H,16,17)
InChIKeyPYYPSILGJOBWBS-UHFFFAOYSA-N
XLogP2.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559
3-naphthalen-1-yloxythiolane 1,1-dioxide
CID 62113334
3-(2-hydroxycyclohexyl)oxynaphthalene-2-carboxylic acid
CID 60885040
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanone
CID 63651713
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
4-(1,1-dioxothiolan-3-yl)oxy-3-(trifluoromethyl)benzoic acid
CID 63320702
3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide
CID 61058893
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone
CID 113389568
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
CID 54914608
4-(1,1-dioxothiolan-3-yl)oxynaphthalen-1-amine
CID 63691519
5-bromo-2-(1,1-dioxothiolan-3-yl)oxyaniline
CID 65429229
3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
CID 107691677

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid (CID 61057124) is 3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid is O=C(O)c1cc2ccccc2cc1OC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid?
The InChIKey is PYYPSILGJOBWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c16-15(17)13-7-10-3-1-2-4-11(10)8-14(13)20-12-5-6-21(18,19)9-12/h1-4,7-8,12H,5-6,9H2,(H,16,17).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid?
3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 61057124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).