2H-1,2,3-benzotriazin-3-yl methanesulfonate

C8H9N3O3S — CID 139899360

IUPAC2H-1,2,3-benzotriazin-3-yl methanesulfonate
SMILESCS(=O)(=O)ON1C=c2ccccc2=NN1
InChIInChI=1S/C8H9N3O3S/c1-15(12,13)14-11-6-7-4-2-3-5-8(7)9-10-11/h2-6,10H,1H3
InChIKeyWYSQJIZOUYMPRQ-UHFFFAOYSA-N
MW227.25 g/mol
LogP-1.33
Rot. Bonds2

About 2H-1,2,3-benzotriazin-3-yl methanesulfonate

2H-1,2,3-benzotriazin-3-yl methanesulfonate (PubChem CID 139899360) has the molecular formula C8H9N3O3S and a molecular weight of 227.25 g/mol. Its IUPAC name is 2H-1,2,3-benzotriazin-3-yl methanesulfonate.

Molecular Properties

Compound Name2H-1,2,3-benzotriazin-3-yl methanesulfonate
PubChem CID139899360
Molecular FormulaC8H9N3O3S
Molecular Weight227.25 g/mol
Exact Mass227.04
IUPAC Name2H-1,2,3-benzotriazin-3-yl methanesulfonate
SMILESCS(=O)(=O)ON1C=c2ccccc2=NN1
InChIInChI=1S/C8H9N3O3S/c1-15(12,13)14-11-6-7-4-2-3-5-8(7)9-10-11/h2-6,10H,1H3
InChIKeyWYSQJIZOUYMPRQ-UHFFFAOYSA-N
XLogP-1.33
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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imidazo[4,5-b]pyridin-1-yl methanesulfonate
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2H-pyridin-1-yl methanesulfonate
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(4-oxobenzo[g][1,2,3]benzotriazin-3-yl) methanesulfonate
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4,1-benzoxazepine;methanesulfonic acid
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2-methylsulfonylbenzotriazole
CID 10397800
[2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate
CID 87179343
(2-oxo-4,6-diphenyl-1-pyridinyl) methanesulfonate
CID 19748662
(4-methyl-3-methylsulfanyl-2-oxo-6-phenyl-1-pyridinyl) methanesulfonate
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[2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate
CID 14570061

Frequently Asked Questions

What is the IUPAC name of 2H-1,2,3-benzotriazin-3-yl methanesulfonate?
The IUPAC name of 2H-1,2,3-benzotriazin-3-yl methanesulfonate (CID 139899360) is 2H-1,2,3-benzotriazin-3-yl methanesulfonate.
What is the SMILES notation for 2H-1,2,3-benzotriazin-3-yl methanesulfonate?
The canonical SMILES for 2H-1,2,3-benzotriazin-3-yl methanesulfonate is CS(=O)(=O)ON1C=c2ccccc2=NN1.
What is the InChIKey of 2H-1,2,3-benzotriazin-3-yl methanesulfonate?
The InChIKey is WYSQJIZOUYMPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S/c1-15(12,13)14-11-6-7-4-2-3-5-8(7)9-10-11/h2-6,10H,1H3.
What are the key properties of 2H-1,2,3-benzotriazin-3-yl methanesulfonate?
2H-1,2,3-benzotriazin-3-yl methanesulfonate has a molecular weight of 227.25 g/mol, XLogP of -1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,2,3-benzotriazin-3-yl methanesulfonate is sourced from PubChem (CID 139899360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).