[3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate

C16H11ClF5N3O4S2 — CID 89186569

IUPAC[3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate
SMILESCS(=O)OC1=C(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21
InChIInChI=1S/C16H11ClF5N3O4S2/c1-30(26)29-13-12-15(24-5-4-23-12)25(7-11(18)19)31(27,28)14(13)9-6-8(16(20,21)22)2-3-10(9)17/h2-6,11H,7H2,1H3
InChIKeyZLXGVNQEWGXDEE-UHFFFAOYSA-N
MW503.86 g/mol
LogP3.70
Rot. Bonds5

About [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate

[3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate (PubChem CID 89186569) has the molecular formula C16H11ClF5N3O4S2 and a molecular weight of 503.86 g/mol. Its IUPAC name is [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate.

Molecular Properties

Compound Name[3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate
PubChem CID89186569
Molecular FormulaC16H11ClF5N3O4S2
Molecular Weight503.86 g/mol
Exact Mass502.98
IUPAC Name[3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate
SMILESCS(=O)OC1=C(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21
InChIInChI=1S/C16H11ClF5N3O4S2/c1-30(26)29-13-12-15(24-5-4-23-12)25(7-11(18)19)31(27,28)14(13)9-6-8(16(20,21)22)2-3-10(9)17/h2-6,11H,7H2,1H3
InChIKeyZLXGVNQEWGXDEE-UHFFFAOYSA-N
XLogP3.70
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.86
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate?
The IUPAC name of [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate (CID 89186569) is [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate.
What is the SMILES notation for [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate?
The canonical SMILES for [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate is CS(=O)OC1=C(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21.
What is the InChIKey of [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate?
The InChIKey is ZLXGVNQEWGXDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF5N3O4S2/c1-30(26)29-13-12-15(24-5-4-23-12)25(7-11(18)19)31(27,28)14(13)9-6-8(16(20,21)22)2-3-10(9)17/h2-6,11H,7H2,1H3.
What are the key properties of [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate?
[3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate has a molecular weight of 503.86 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate is sourced from PubChem (CID 89186569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).