ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate

C14H9ClF6O4S — CID 57439044

IUPACethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(OSC(F)(F)F)c2cc(Cl)ccc2OC1C(F)(F)F
InChIInChI=1S/C14H9ClF6O4S/c1-2-23-12(22)9-10(25-26-14(19,20)21)7-5-6(15)3-4-8(7)24-11(9)13(16,17)18/h3-5,11H,2H2,1H3
InChIKeyAJUOHEFGQPHYEO-UHFFFAOYSA-N
MW422.73 g/mol
LogP5.12
Rot. Bonds4

About ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate

ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate (PubChem CID 57439044) has the molecular formula C14H9ClF6O4S and a molecular weight of 422.73 g/mol. Its IUPAC name is ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate
PubChem CID57439044
Molecular FormulaC14H9ClF6O4S
Molecular Weight422.73 g/mol
Exact Mass421.98
IUPAC Nameethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(OSC(F)(F)F)c2cc(Cl)ccc2OC1C(F)(F)F
InChIInChI=1S/C14H9ClF6O4S/c1-2-23-12(22)9-10(25-26-14(19,20)21)7-5-6(15)3-4-8(7)24-11(9)13(16,17)18/h3-5,11H,2H2,1H3
InChIKeyAJUOHEFGQPHYEO-UHFFFAOYSA-N
XLogP5.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.73
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate (CID 57439044) is ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate is CCOC(=O)C1=C(OSC(F)(F)F)c2cc(Cl)ccc2OC1C(F)(F)F.
What is the InChIKey of ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate?
The InChIKey is AJUOHEFGQPHYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF6O4S/c1-2-23-12(22)9-10(25-26-14(19,20)21)7-5-6(15)3-4-8(7)24-11(9)13(16,17)18/h3-5,11H,2H2,1H3.
What are the key properties of ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate?
ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate has a molecular weight of 422.73 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-(trifluoromethyl)-4-(trifluoromethylsulfanyloxy)-2H-chromene-3-carboxylate is sourced from PubChem (CID 57439044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).