[(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate

C9H7FN2O3S — CID 134123499

IUPAC[(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C(\C#N)c1cccc(F)c1
InChIInChI=1S/C9H7FN2O3S/c1-16(13,14)15-12-9(6-11)7-3-2-4-8(10)5-7/h2-5H,1H3/b12-9+
InChIKeyWCDGXRKJJLQHHF-FMIVXFBMSA-N
MW242.23 g/mol
LogP1.03
Rot. Bonds3

About [(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate

[(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate (PubChem CID 134123499) has the molecular formula C9H7FN2O3S and a molecular weight of 242.23 g/mol. Its IUPAC name is [(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate
PubChem CID134123499
Molecular FormulaC9H7FN2O3S
Molecular Weight242.23 g/mol
Exact Mass242.02
IUPAC Name[(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C(\C#N)c1cccc(F)c1
InChIInChI=1S/C9H7FN2O3S/c1-16(13,14)15-12-9(6-11)7-3-2-4-8(10)5-7/h2-5H,1H3/b12-9+
InChIKeyWCDGXRKJJLQHHF-FMIVXFBMSA-N
XLogP1.03
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
CID 89317538
[[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene
CID 158907606
(E)-2-(3-fluorophenyl)but-2-enenitrile
CID 131998621
methyl 3-fluorobenzoate
CID 521184
ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid
CID 87347628
2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one
CID 116552047
(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 94173994
potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 67045992
(E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398407
3-fluorobenzoyl isocyanate
CID 18071322
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
3-(diethylamino)-2-(3-fluorophenyl)but-2-enenitrile
CID 54400236

Frequently Asked Questions

What is the IUPAC name of [(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate?
The IUPAC name of [(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate (CID 134123499) is [(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate.
What is the SMILES notation for [(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate?
The canonical SMILES for [(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate is CS(=O)(=O)O/N=C(\C#N)c1cccc(F)c1.
What is the InChIKey of [(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate?
The InChIKey is WCDGXRKJJLQHHF-FMIVXFBMSA-N. The full InChI is InChI=1S/C9H7FN2O3S/c1-16(13,14)15-12-9(6-11)7-3-2-4-8(10)5-7/h2-5H,1H3/b12-9+.
What are the key properties of [(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate?
[(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate has a molecular weight of 242.23 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate is sourced from PubChem (CID 134123499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).