N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide

C9H7FN2O4S — CID 90818854

IUPACN-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide
SMILESCOc1ccc(C(C#N)=NOS(=O)(=O)F)cc1
InChIInChI=1S/C9H7FN2O4S/c1-15-8-4-2-7(3-5-8)9(6-11)12-16-17(10,13)14/h2-5H,1H3
InChIKeyCXBXUUHAKGXPMC-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.15
Rot. Bonds4

About N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide

N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide (PubChem CID 90818854) has the molecular formula C9H7FN2O4S and a molecular weight of 258.23 g/mol. Its IUPAC name is N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide.

Molecular Properties

Compound NameN-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide
PubChem CID90818854
Molecular FormulaC9H7FN2O4S
Molecular Weight258.23 g/mol
Exact Mass258.01
IUPAC NameN-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide
SMILESCOc1ccc(C(C#N)=NOS(=O)(=O)F)cc1
InChIInChI=1S/C9H7FN2O4S/c1-15-8-4-2-7(3-5-8)9(6-11)12-16-17(10,13)14/h2-5H,1H3
InChIKeyCXBXUUHAKGXPMC-UHFFFAOYSA-N
XLogP1.15
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
CID 15404364
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate
CID 87733661
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate
CID 102380456
[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
CID 118391607
[[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate
CID 123370507
(1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide
CID 58741645
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
CID 15869001
[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate
CID 88564598
[(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate
CID 134123499
[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
CID 20662975
CID 58079030
CID 58079030
[(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate
CID 15404180

Frequently Asked Questions

What is the IUPAC name of N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide?
The IUPAC name of N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide (CID 90818854) is N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide.
What is the SMILES notation for N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide?
The canonical SMILES for N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide is COc1ccc(C(C#N)=NOS(=O)(=O)F)cc1.
What is the InChIKey of N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide?
The InChIKey is CXBXUUHAKGXPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O4S/c1-15-8-4-2-7(3-5-8)9(6-11)12-16-17(10,13)14/h2-5H,1H3.
What are the key properties of N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide?
N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide has a molecular weight of 258.23 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide is sourced from PubChem (CID 90818854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).