7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid

C16H11ClO2S — CID 68666588

IUPAC7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccc(-c3ccc(Cl)cc3)cc2SC1
InChIInChI=1S/C16H11ClO2S/c17-14-5-3-10(4-6-14)11-1-2-12-7-13(16(18)19)9-20-15(12)8-11/h1-8H,9H2,(H,18,19)
InChIKeyQKDFPQOVZGBFKJ-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.58
Rot. Bonds2

About 7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid

7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid (PubChem CID 68666588) has the molecular formula C16H11ClO2S and a molecular weight of 302.78 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid
PubChem CID68666588
Molecular FormulaC16H11ClO2S
Molecular Weight302.78 g/mol
Exact Mass302.02
IUPAC Name7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccc(-c3ccc(Cl)cc3)cc2SC1
InChIInChI=1S/C16H11ClO2S/c17-14-5-3-10(4-6-14)11-1-2-12-7-13(16(18)19)9-20-15(12)8-11/h1-8H,9H2,(H,18,19)
InChIKeyQKDFPQOVZGBFKJ-UHFFFAOYSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid?
The IUPAC name of 7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid (CID 68666588) is 7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid.
What is the SMILES notation for 7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid?
The canonical SMILES for 7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid is O=C(O)C1=Cc2ccc(-c3ccc(Cl)cc3)cc2SC1.
What is the InChIKey of 7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid?
The InChIKey is QKDFPQOVZGBFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO2S/c17-14-5-3-10(4-6-14)11-1-2-12-7-13(16(18)19)9-20-15(12)8-11/h1-8H,9H2,(H,18,19).
What are the key properties of 7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid?
7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid has a molecular weight of 302.78 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2H-thiochromene-3-carboxylic acid is sourced from PubChem (CID 68666588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).