2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate

C19H22FNO5S — CID 91826184

IUPAC2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccc(C)cc1)O/N=C/c1c(F)cccc1OC
InChIInChI=1S/C19H22FNO5S/c1-4-15(13-25-27(22,23)16-10-8-14(2)9-11-16)26-21-12-17-18(20)6-5-7-19(17)24-3/h5-12,15H,4,13H2,1-3H3/b21-12+
InChIKeyIQUJLPFRQSEIFY-CIAFOILYSA-N
MW395.45 g/mol
LogP3.68
Rot. Bonds9

About 2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate

2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate (PubChem CID 91826184) has the molecular formula C19H22FNO5S and a molecular weight of 395.45 g/mol. Its IUPAC name is 2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate
PubChem CID91826184
Molecular FormulaC19H22FNO5S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccc(C)cc1)O/N=C/c1c(F)cccc1OC
InChIInChI=1S/C19H22FNO5S/c1-4-15(13-25-27(22,23)16-10-8-14(2)9-11-16)26-21-12-17-18(20)6-5-7-19(17)24-3/h5-12,15H,4,13H2,1-3H3/b21-12+
InChIKeyIQUJLPFRQSEIFY-CIAFOILYSA-N
XLogP3.68
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.68
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Hydroxyimino)methyl]phenyl 4-methylbenzenesulfonate
CID 6897903
N-(2-Methoxybenzylidene)-4-methylbenzenesulfonamide
CID 10924221
2-Isopropyl-6-trifluoroacetyl anisole oxime tosylate
CID 71668411
(E)-2-(((2,6-difluoro-4-methoxybenzylidene)amino)oxy)butyl 4-methylbenzenesulfonate
CID 91826157
N'-{[2-(trifluoromethoxy)phenyl]methylidene}-4-methylbenzenesulfonohydrazide
CID 138455314
N'-(2-Methoxybenzylidene)-4-methylbenzenesulfonohydrazide
CID 9563706
[(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
CID 10474476
N-[(E)-(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 25195874
N-[(Z)-(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 57979276
N-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 74406030
[[2,2,2-Trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
CID 85153116
[[1,1,1-Trifluoro-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino] 4-methylbenzenesulfonate
CID 88054950

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate (CID 91826184) is 2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate is CCC(COS(=O)(=O)c1ccc(C)cc1)O/N=C/c1c(F)cccc1OC.
What is the InChIKey of 2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate?
The InChIKey is IQUJLPFRQSEIFY-CIAFOILYSA-N. The full InChI is InChI=1S/C19H22FNO5S/c1-4-15(13-25-27(22,23)16-10-8-14(2)9-11-16)26-21-12-17-18(20)6-5-7-19(17)24-3/h5-12,15H,4,13H2,1-3H3/b21-12+.
What are the key properties of 2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate?
2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate has a molecular weight of 395.45 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-fluoro-6-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate is sourced from PubChem (CID 91826184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).