[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate

C16H10ClF6N3O5S2 — CID 59623763

IUPAC[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate
SMILESCCN1c2nccnc2C(OS(=O)(=O)C(F)(F)F)=C(c2ccc(Cl)cc2C(F)(F)F)S1(=O)=O
InChIInChI=1S/C16H10ClF6N3O5S2/c1-2-26-14-11(24-5-6-25-14)12(31-33(29,30)16(21,22)23)13(32(26,27)28)9-4-3-8(17)7-10(9)15(18,19)20/h3-7H,2H2,1H3
InChIKeyCHOHHTVAQQIXIF-UHFFFAOYSA-N
MW537.85 g/mol
LogP4.01
Rot. Bonds4

About [3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate

[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate (PubChem CID 59623763) has the molecular formula C16H10ClF6N3O5S2 and a molecular weight of 537.85 g/mol. Its IUPAC name is [3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate
PubChem CID59623763
Molecular FormulaC16H10ClF6N3O5S2
Molecular Weight537.85 g/mol
Exact Mass536.97
IUPAC Name[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate
SMILESCCN1c2nccnc2C(OS(=O)(=O)C(F)(F)F)=C(c2ccc(Cl)cc2C(F)(F)F)S1(=O)=O
InChIInChI=1S/C16H10ClF6N3O5S2/c1-2-26-14-11(24-5-6-25-14)12(31-33(29,30)16(21,22)23)13(32(26,27)28)9-4-3-8(17)7-10(9)15(18,19)20/h3-7H,2H2,1H3
InChIKeyCHOHHTVAQQIXIF-UHFFFAOYSA-N
XLogP4.01
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.85
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate (CID 59623763) is [3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate is CCN1c2nccnc2C(OS(=O)(=O)C(F)(F)F)=C(c2ccc(Cl)cc2C(F)(F)F)S1(=O)=O.
What is the InChIKey of [3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate?
The InChIKey is CHOHHTVAQQIXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF6N3O5S2/c1-2-26-14-11(24-5-6-25-14)12(31-33(29,30)16(21,22)23)13(32(26,27)28)9-4-3-8(17)7-10(9)15(18,19)20/h3-7H,2H2,1H3.
What are the key properties of [3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate?
[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate has a molecular weight of 537.85 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59623763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).