sodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C11H4Cl2F3NaO3 — CID 23689690

IUPACsodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C([O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F.[Na+]
InChIInChI=1S/C11H5Cl2F3O3.Na/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5;/h1-3,9H,(H,17,18);/q;+1/p-1/t9-;/m0./s1
InChIKeyLUZLFMRCDABHJO-FVGYRXGTSA-M
MW335.04 g/mol
LogP-0.55
Rot. Bonds1

About sodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

sodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 23689690) has the molecular formula C11H4Cl2F3NaO3 and a molecular weight of 335.04 g/mol. Its IUPAC name is sodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namesodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID23689690
Molecular FormulaC11H4Cl2F3NaO3
Molecular Weight335.04 g/mol
Exact Mass333.94
IUPAC Namesodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C([O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F.[Na+]
InChIInChI=1S/C11H5Cl2F3O3.Na/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5;/h1-3,9H,(H,17,18);/q;+1/p-1/t9-;/m0./s1
InChIKeyLUZLFMRCDABHJO-FVGYRXGTSA-M
XLogP-0.55
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.04
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of sodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 23689690) is sodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for sodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for sodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C([O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F.[Na+].
What is the InChIKey of sodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is LUZLFMRCDABHJO-FVGYRXGTSA-M. The full InChI is InChI=1S/C11H5Cl2F3O3.Na/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5;/h1-3,9H,(H,17,18);/q;+1/p-1/t9-;/m0./s1.
What are the key properties of sodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
sodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 335.04 g/mol, XLogP of -0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 23689690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).