(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride

C16H22FNO5S — CID 22963114

IUPAC(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride
SMILESC/C=C/COc1cc(C)c(OCS(=O)(=O)C/C(F)=N/OC)c(C)c1
InChIInChI=1S/C16H22FNO5S/c1-5-6-7-22-14-8-12(2)16(13(3)9-14)23-11-24(19,20)10-15(17)18-21-4/h5-6,8-9H,7,10-11H2,1-4H3/b6-5+,18-15-
InChIKeyOTFPXYDCJZHGAW-GCCLZIPMSA-N
MW359.42 g/mol
LogP2.94
Rot. Bonds9

About (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride

(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride (PubChem CID 22963114) has the molecular formula C16H22FNO5S and a molecular weight of 359.42 g/mol. Its IUPAC name is (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride.

Molecular Properties

Compound Name(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride
PubChem CID22963114
Molecular FormulaC16H22FNO5S
Molecular Weight359.42 g/mol
Exact Mass359.12
IUPAC Name(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride
SMILESC/C=C/COc1cc(C)c(OCS(=O)(=O)C/C(F)=N/OC)c(C)c1
InChIInChI=1S/C16H22FNO5S/c1-5-6-7-22-14-8-12(2)16(13(3)9-14)23-11-24(19,20)10-15(17)18-21-4/h5-6,8-9H,7,10-11H2,1-4H3/b6-5+,18-15-
InChIKeyOTFPXYDCJZHGAW-GCCLZIPMSA-N
XLogP2.94
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-Methyl-2,3,6,7,8,9-hexahydrobenzo[b][1]oxacycloundecin-11-yl trifluoromethanesulfonate
CID 66557278
Methanesulfonic acid, 1,1,1-trifluoro-, (5E)-3,4,7,8,9,10-hexahydro-5-Methyl-2H-1-benzoxacyclododecin-12-yl ester
CID 66557293
Methanesulfonic acid, 1,1,1-trifluoro-, (4Z)-2,3,6,7,8,9-hexahydro-5-Methyl-1-benzoxacycloundecin-11-yl ester
CID 66557312
(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride
CID 22963108
(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride
CID 22963111
N-[3-(2,6-diethyl-3-fluoro-4-prop-2-enoxyphenoxy)propoxy]propan-2-imine
CID 22963605
N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 22963711
N-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine
CID 22963964
(1Z)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfanyl]-N-methoxyethanimidoyl fluoride
CID 23379487
(1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride
CID 23379523
(1Z)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfanyl]-N-methoxyethanimidoyl fluoride
CID 23379563
(1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride
CID 23379572

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride?
The IUPAC name of (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride (CID 22963114) is (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride.
What is the SMILES notation for (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride?
The canonical SMILES for (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride is C/C=C/COc1cc(C)c(OCS(=O)(=O)C/C(F)=N/OC)c(C)c1.
What is the InChIKey of (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride?
The InChIKey is OTFPXYDCJZHGAW-GCCLZIPMSA-N. The full InChI is InChI=1S/C16H22FNO5S/c1-5-6-7-22-14-8-12(2)16(13(3)9-14)23-11-24(19,20)10-15(17)18-21-4/h5-6,8-9H,7,10-11H2,1-4H3/b6-5+,18-15-.
What are the key properties of (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride?
(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride has a molecular weight of 359.42 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride is sourced from PubChem (CID 22963114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).