benzenesulfonyl methanimidate

C7H7NO3S — CID 163764192

IUPACbenzenesulfonyl methanimidate
SMILES[H]/N=C/OS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H7NO3S/c8-6-11-12(9,10)7-4-2-1-3-5-7/h1-6,8H/b8-6+
InChIKeyMAUPTIUJEMCWFM-SOFGYWHQSA-N
MW185.20 g/mol
LogP1.00
Rot. Bonds3

About benzenesulfonyl methanimidate

benzenesulfonyl methanimidate (PubChem CID 163764192) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is benzenesulfonyl methanimidate.

Molecular Properties

Compound Namebenzenesulfonyl methanimidate
PubChem CID163764192
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Namebenzenesulfonyl methanimidate
SMILES[H]/N=C/OS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H7NO3S/c8-6-11-12(9,10)7-4-2-1-3-5-7/h1-6,8H/b8-6+
InChIKeyMAUPTIUJEMCWFM-SOFGYWHQSA-N
XLogP1.00
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 88835909
CID 88835909
ethenoxyethene;ethenyl benzenesulfonate
CID 175360719
but-1-enyl benzenesulfonate
CID 142644575
fluoro benzenesulfonate
CID 145272167
sodium sulfido benzenesulfonate
CID 58825267
amino benzenesulfonate;zinc
CID 175523856
[(E)-benzenesulfonyloxydiazenyl] benzenesulfonate
CID 144681395
nitroso benzenesulfonate
CID 88672539
bis(benzenesulfonyloxy)-oxophosphanium
CID 87283372
cerium;prop-2-enyl benzenesulfonate
CID 174496226
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
carbamimidoyl benzenesulfonate;pyrimidine
CID 174563120

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl methanimidate?
The IUPAC name of benzenesulfonyl methanimidate (CID 163764192) is benzenesulfonyl methanimidate.
What is the SMILES notation for benzenesulfonyl methanimidate?
The canonical SMILES for benzenesulfonyl methanimidate is [H]/N=C/OS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonyl methanimidate?
The InChIKey is MAUPTIUJEMCWFM-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H7NO3S/c8-6-11-12(9,10)7-4-2-1-3-5-7/h1-6,8H/b8-6+.
What are the key properties of benzenesulfonyl methanimidate?
benzenesulfonyl methanimidate has a molecular weight of 185.20 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl methanimidate is sourced from PubChem (CID 163764192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).