ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C13H10F8O3S — CID 137412830

IUPACethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(S(F)(F)(F)(F)F)cc2OC1C(F)(F)F
InChIInChI=1S/C13H10F8O3S/c1-2-23-12(22)9-5-7-3-4-8(25(17,18,19,20)21)6-10(7)24-11(9)13(14,15)16/h3-6,11H,2H2,1H3
InChIKeyDBAVUJKDDCUDDD-UHFFFAOYSA-N
MW398.27 g/mol
LogP5.61
Rot. Bonds3

About ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 137412830) has the molecular formula C13H10F8O3S and a molecular weight of 398.27 g/mol. Its IUPAC name is ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID137412830
Molecular FormulaC13H10F8O3S
Molecular Weight398.27 g/mol
Exact Mass398.02
IUPAC Nameethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(S(F)(F)(F)(F)F)cc2OC1C(F)(F)F
InChIInChI=1S/C13H10F8O3S/c1-2-23-12(22)9-5-7-3-4-8(25(17,18,19,20)21)6-10(7)24-11(9)13(14,15)16/h3-6,11H,2H2,1H3
InChIKeyDBAVUJKDDCUDDD-UHFFFAOYSA-N
XLogP5.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.27
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 157397236
ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934464
ethyl 7-(azidomethyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599453
ethyl 8-fluoro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylate
CID 141319909
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182282
ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599573
2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182475
[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182160
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium
CID 144889751

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 137412830) is ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCOC(=O)C1=Cc2ccc(S(F)(F)(F)(F)F)cc2OC1C(F)(F)F.
What is the InChIKey of ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is DBAVUJKDDCUDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F8O3S/c1-2-23-12(22)9-5-7-3-4-8(25(17,18,19,20)21)6-10(7)24-11(9)13(14,15)16/h3-6,11H,2H2,1H3.
What are the key properties of ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 398.27 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 137412830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).