(2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate

C16H13N3O6S2 — CID 59874217

IUPAC(2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate
SMILESCC(=O)c1ccccc1OS(=O)n1nnc2ccc(OS(C)=O)cc2c1=O
InChIInChI=1S/C16H13N3O6S2/c1-10(20)12-5-3-4-6-15(12)25-27(23)19-16(21)13-9-11(24-26(2)22)7-8-14(13)17-18-19/h3-9H,1-2H3
InChIKeyKJQKGUPVBNPEFP-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.17
Rot. Bonds6

About (2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate

(2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate (PubChem CID 59874217) has the molecular formula C16H13N3O6S2 and a molecular weight of 407.43 g/mol. Its IUPAC name is (2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate.

Molecular Properties

Compound Name(2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate
PubChem CID59874217
Molecular FormulaC16H13N3O6S2
Molecular Weight407.43 g/mol
Exact Mass407.02
IUPAC Name(2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate
SMILESCC(=O)c1ccccc1OS(=O)n1nnc2ccc(OS(C)=O)cc2c1=O
InChIInChI=1S/C16H13N3O6S2/c1-10(20)12-5-3-4-6-15(12)25-27(23)19-16(21)13-9-11(24-26(2)22)7-8-14(13)17-18-19/h3-9H,1-2H3
InChIKeyKJQKGUPVBNPEFP-UHFFFAOYSA-N
XLogP1.17
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate
CID 20731779
(4-methylsulfonyl-3-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate
CID 59874235
6-methoxy-3-methyl-1,2,3-benzotriazin-4-one
CID 122431840
1-[2-(3,4-dichlorophenoxy)phenyl]ethanone
CID 60699063
1-[2-[2-(6-chlorobenzotriazol-1-yl)oxyethoxy]phenyl]ethanone
CID 26054847
1-[2-(4-fluorophenoxy)phenyl]ethanone
CID 10633209
N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-oxo-1H-quinoline-3-carboxamide
CID 127254353
formaldehyde;bis(1-(2-methoxyphenyl)ethanone)
CID 174959963
1-(2-prop-1-en-2-yloxyphenyl)ethanone
CID 118199787
1-[2-(2,4-dimethylphenoxy)phenyl]ethanone
CID 14797515
(2-acetylphenyl) 3-methylbut-2-enoate
CID 86069754
(2-acetylphenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1218453

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate?
The IUPAC name of (2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate (CID 59874217) is (2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate.
What is the SMILES notation for (2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate?
The canonical SMILES for (2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate is CC(=O)c1ccccc1OS(=O)n1nnc2ccc(OS(C)=O)cc2c1=O.
What is the InChIKey of (2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate?
The InChIKey is KJQKGUPVBNPEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6S2/c1-10(20)12-5-3-4-6-15(12)25-27(23)19-16(21)13-9-11(24-26(2)22)7-8-14(13)17-18-19/h3-9H,1-2H3.
What are the key properties of (2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate?
(2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate has a molecular weight of 407.43 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 6-methylsulfinyloxy-4-oxo-1,2,3-benzotriazine-3-sulfinate is sourced from PubChem (CID 59874217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).