(2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C13H8ClF3O3 — CID 54232845

IUPAC(2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESC=Cc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H8ClF3O3/c1-2-6-3-8(14)4-7-5-9(12(18)19)11(13(15,16)17)20-10(6)7/h2-5,11H,1H2,(H,18,19)/t11-/m0/s1
InChIKeyQKLWOMCJCWBONG-NSHDSACASA-N
MW304.65 g/mol
LogP3.77
Rot. Bonds2

About (2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 54232845) has the molecular formula C13H8ClF3O3 and a molecular weight of 304.65 g/mol. Its IUPAC name is (2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID54232845
Molecular FormulaC13H8ClF3O3
Molecular Weight304.65 g/mol
Exact Mass304.01
IUPAC Name(2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESC=Cc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C13H8ClF3O3/c1-2-6-3-8(14)4-7-5-9(12(18)19)11(13(15,16)17)20-10(6)7/h2-5,11H,1H2,(H,18,19)/t11-/m0/s1
InChIKeyQKLWOMCJCWBONG-NSHDSACASA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.65
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 54232845) is (2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is C=Cc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of (2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is QKLWOMCJCWBONG-NSHDSACASA-N. The full InChI is InChI=1S/C13H8ClF3O3/c1-2-6-3-8(14)4-7-5-9(12(18)19)11(13(15,16)17)20-10(6)7/h2-5,11H,1H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 304.65 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 54232845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).