methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride

C17H15ClF5NO2S — CID 142404731

IUPACmethoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride
SMILESCN(CC(=O)Cl)Sc1c(F)c(F)c(F)c(F)c1F.COCc1ccccc1
InChIInChI=1S/C9H5ClF5NOS.C8H10O/c1-16(2-3(10)17)18-9-7(14)5(12)4(11)6(13)8(9)15;1-9-7-8-5-3-2-4-6-8/h2H2,1H3;2-6H,7H2,1H3
InChIKeyIFPAFJMKBQTUGE-UHFFFAOYSA-N
MW427.82 g/mol
LogP4.92
Rot. Bonds6

About methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride

methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride (PubChem CID 142404731) has the molecular formula C17H15ClF5NO2S and a molecular weight of 427.82 g/mol. Its IUPAC name is methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride.

Molecular Properties

Compound Namemethoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride
PubChem CID142404731
Molecular FormulaC17H15ClF5NO2S
Molecular Weight427.82 g/mol
Exact Mass427.04
IUPAC Namemethoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride
SMILESCN(CC(=O)Cl)Sc1c(F)c(F)c(F)c(F)c1F.COCc1ccccc1
InChIInChI=1S/C9H5ClF5NOS.C8H10O/c1-16(2-3(10)17)18-9-7(14)5(12)4(11)6(13)8(9)15;1-9-7-8-5-3-2-4-6-8/h2H2,1H3;2-6H,7H2,1H3
InChIKeyIFPAFJMKBQTUGE-UHFFFAOYSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.82
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 54330728
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CID 173357343
1,3-diphenylpropan-2-one;ethane;methoxymethylbenzene
CID 159058422
2-[benzyl(methyl)amino]acetyl chloride
CID 39254606
1,3-diphenylpropan-2-one;ethane;methoxymethylbenzene
CID 167578330
lithium;hydride;methoxymethylbenzene
CID 174456658
hydroperoxymethane;methoxymethylbenzene;propane
CID 91284821
ethane;methoxymethylbenzene;propane
CID 144561349
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457
methyl(phenylmethoxysulfanyl)carbamic acid
CID 88739044

Frequently Asked Questions

What is the IUPAC name of methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride?
The IUPAC name of methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride (CID 142404731) is methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride.
What is the SMILES notation for methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride?
The canonical SMILES for methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride is CN(CC(=O)Cl)Sc1c(F)c(F)c(F)c(F)c1F.COCc1ccccc1.
What is the InChIKey of methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride?
The InChIKey is IFPAFJMKBQTUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF5NOS.C8H10O/c1-16(2-3(10)17)18-9-7(14)5(12)4(11)6(13)8(9)15;1-9-7-8-5-3-2-4-6-8/h2H2,1H3;2-6H,7H2,1H3.
What are the key properties of methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride?
methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride has a molecular weight of 427.82 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride is sourced from PubChem (CID 142404731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).