3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid

C15H10O5S — CID 11543982

IUPAC3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1ccc1ccccc12
InChIInChI=1S/C15H10O5S/c16-11(17)7-20-12-10-6-5-8-3-1-2-4-9(8)13(10)21-14(12)15(18)19/h1-6H,7H2,(H,16,17)(H,18,19)
InChIKeyOVXFNQUQJZWJLQ-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.22
Rot. Bonds4

About 3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid

3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 11543982) has the molecular formula C15H10O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid
PubChem CID11543982
Molecular FormulaC15H10O5S
Molecular Weight302.31 g/mol
Exact Mass302.02
IUPAC Name3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1ccc1ccccc12
InChIInChI=1S/C15H10O5S/c16-11(17)7-20-12-10-6-5-8-3-1-2-4-9(8)13(10)21-14(12)15(18)19/h1-6H,7H2,(H,16,17)(H,18,19)
InChIKeyOVXFNQUQJZWJLQ-UHFFFAOYSA-N
XLogP3.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid (CID 11543982) is 3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2c1ccc1ccccc12.
What is the InChIKey of 3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is OVXFNQUQJZWJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5S/c16-11(17)7-20-12-10-6-5-8-3-1-2-4-9(8)13(10)21-14(12)15(18)19/h1-6H,7H2,(H,16,17)(H,18,19).
What are the key properties of 3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid?
3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)benzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 11543982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).