(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate

C9H8F3NO5S2 — CID 175190741

IUPAC(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate
SMILESO=S1(=O)NCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C9H8F3NO5S2/c10-9(11,12)20(16,17)18-7-1-2-8-6(5-7)3-4-13-19(8,14)15/h1-2,5,13H,3-4H2
InChIKeyYHIAZZKCAUIFQE-UHFFFAOYSA-N
MW331.29 g/mol
LogP0.75
Rot. Bonds2

About (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate

(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate (PubChem CID 175190741) has the molecular formula C9H8F3NO5S2 and a molecular weight of 331.29 g/mol. Its IUPAC name is (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate
PubChem CID175190741
Molecular FormulaC9H8F3NO5S2
Molecular Weight331.29 g/mol
Exact Mass330.98
IUPAC Name(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate
SMILESO=S1(=O)NCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C9H8F3NO5S2/c10-9(11,12)20(16,17)18-7-1-2-8-6(5-7)3-4-13-19(8,14)15/h1-2,5,13H,3-4H2
InChIKeyYHIAZZKCAUIFQE-UHFFFAOYSA-N
XLogP0.75
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2]thiazin-6-yl)oxymethyl]-3-fluoro-prop-2-enyl-1-amine
CID 149095166
(E)-2-[(1,1-dioxo-3,4-dihydro-2H-1lambda6,2-benzothiazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine
CID 149095165
(4R)-6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1lambda6,2-benzothiazine 1,1-dioxide
CID 155089073
6-methoxy-3-methyl-3,4-dihydro-2H-1lambda6,2-benzothiazine 1,1-dioxide
CID 102387368
2-(2-aminoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 65800431
6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1lambda6,2-benzothiazine 1,1-dioxide
CID 148686779
6-[(2Z)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1lambda6,2-benzothiazine 1,1-dioxide
CID 160949553
6-[(2E)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-1lambda6,2-benzothiazine 1,1-dioxide
CID 160949554
6-methoxy-3,4-dihydro-2H-1lambda6,2-benzothiazine 1,1-dioxide
CID 151176942
1,1-dioxo-3,4-dihydro-2H-1lambda6,2-benzothiazin-6-ol
CID 155349050

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate?
The IUPAC name of (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate (CID 175190741) is (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate is O=S1(=O)NCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate?
The InChIKey is YHIAZZKCAUIFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO5S2/c10-9(11,12)20(16,17)18-7-1-2-8-6(5-7)3-4-13-19(8,14)15/h1-2,5,13H,3-4H2.
What are the key properties of (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate?
(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate has a molecular weight of 331.29 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 175190741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).