4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid

C16H14O6S — CID 2826480

IUPAC4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid
SMILESCCOC(=O)CSc1ccc(C(=O)O)c2c(C(=O)O)cccc12
InChIInChI=1S/C16H14O6S/c1-2-22-13(17)8-23-12-7-6-11(16(20)21)14-9(12)4-3-5-10(14)15(18)19/h3-7H,2,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyGRSZLZQSCUBIMG-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.89
Rot. Bonds6

About 4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid

4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid (PubChem CID 2826480) has the molecular formula C16H14O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid
PubChem CID2826480
Molecular FormulaC16H14O6S
Molecular Weight334.35 g/mol
Exact Mass334.05
IUPAC Name4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid
SMILESCCOC(=O)CSc1ccc(C(=O)O)c2c(C(=O)O)cccc12
InChIInChI=1S/C16H14O6S/c1-2-22-13(17)8-23-12-7-6-11(16(20)21)14-9(12)4-3-5-10(14)15(18)19/h3-7H,2,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyGRSZLZQSCUBIMG-UHFFFAOYSA-N
XLogP2.89
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid?
The IUPAC name of 4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid (CID 2826480) is 4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid.
What is the SMILES notation for 4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid?
The canonical SMILES for 4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid is CCOC(=O)CSc1ccc(C(=O)O)c2c(C(=O)O)cccc12.
What is the InChIKey of 4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid?
The InChIKey is GRSZLZQSCUBIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S/c1-2-22-13(17)8-23-12-7-6-11(16(20)21)14-9(12)4-3-5-10(14)15(18)19/h3-7H,2,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid?
4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-2-oxoethyl)sulfanylnaphthalene-1,8-dicarboxylic acid is sourced from PubChem (CID 2826480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).