(2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid

C12H9ClO5S — CID 15448816

IUPAC(2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid
SMILESO=C(O)c1sc2ccc3c(c2c1Cl)O[C@@H](CO)CO3
InChIInChI=1S/C12H9ClO5S/c13-9-8-7(19-11(9)12(15)16)2-1-6-10(8)18-5(3-14)4-17-6/h1-2,5,14H,3-4H2,(H,15,16)/t5-/m0/s1
InChIKeyAWRKDAZVEYJQSL-YFKPBYRVSA-N
MW300.72 g/mol
LogP2.38
Rot. Bonds2

About (2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid

(2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid (PubChem CID 15448816) has the molecular formula C12H9ClO5S and a molecular weight of 300.72 g/mol. Its IUPAC name is (2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid.

Molecular Properties

Compound Name(2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid
PubChem CID15448816
Molecular FormulaC12H9ClO5S
Molecular Weight300.72 g/mol
Exact Mass299.99
IUPAC Name(2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid
SMILESO=C(O)c1sc2ccc3c(c2c1Cl)O[C@@H](CO)CO3
InChIInChI=1S/C12H9ClO5S/c13-9-8-7(19-11(9)12(15)16)2-1-6-10(8)18-5(3-14)4-17-6/h1-2,5,14H,3-4H2,(H,15,16)/t5-/m0/s1
InChIKeyAWRKDAZVEYJQSL-YFKPBYRVSA-N
XLogP2.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid?
The IUPAC name of (2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid (CID 15448816) is (2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid.
What is the SMILES notation for (2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid?
The canonical SMILES for (2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid is O=C(O)c1sc2ccc3c(c2c1Cl)O[C@@H](CO)CO3.
What is the InChIKey of (2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid?
The InChIKey is AWRKDAZVEYJQSL-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H9ClO5S/c13-9-8-7(19-11(9)12(15)16)2-1-6-10(8)18-5(3-14)4-17-6/h1-2,5,14H,3-4H2,(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid?
(2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid has a molecular weight of 300.72 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid is sourced from PubChem (CID 15448816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).