(Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium

C17H19F8N3O6S — CID 118239238

IUPAC(Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
SMILESCCc1cc(S(F)(F)(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCO/N=[N+](\[O-])N(C)CCO)=C2
InChIInChI=1S/C17H19F8N3O6S/c1-3-10-6-12(35(21,22,23,24)25)7-11-8-13(15(17(18,19)20)34-14(10)11)16(30)32-9-33-26-28(31)27(2)4-5-29/h6-8,15,29H,3-5,9H2,1-2H3/b28-26-/t15-/m0/s1
InChIKeyLMKXPMNCUCPSAW-ZBZKOARESA-N
MW545.41 g/mol
LogP4.85
Rot. Bonds9

About (Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium

(Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium (PubChem CID 118239238) has the molecular formula C17H19F8N3O6S and a molecular weight of 545.41 g/mol. Its IUPAC name is (Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium.

Molecular Properties

Compound Name(Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
PubChem CID118239238
Molecular FormulaC17H19F8N3O6S
Molecular Weight545.41 g/mol
Exact Mass545.09
IUPAC Name(Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
SMILESCCc1cc(S(F)(F)(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCO/N=[N+](\[O-])N(C)CCO)=C2
InChIInChI=1S/C17H19F8N3O6S/c1-3-10-6-12(35(21,22,23,24)25)7-11-8-13(15(17(18,19)20)34-14(10)11)16(30)32-9-33-26-28(31)27(2)4-5-29/h6-8,15,29H,3-5,9H2,1-2H3/b28-26-/t15-/m0/s1
InChIKeyLMKXPMNCUCPSAW-ZBZKOARESA-N
XLogP4.85
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.41
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The IUPAC name of (Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium (CID 118239238) is (Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium.
What is the SMILES notation for (Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The canonical SMILES for (Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium is CCc1cc(S(F)(F)(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCO/N=[N+](\[O-])N(C)CCO)=C2.
What is the InChIKey of (Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The InChIKey is LMKXPMNCUCPSAW-ZBZKOARESA-N. The full InChI is InChI=1S/C17H19F8N3O6S/c1-3-10-6-12(35(21,22,23,24)25)7-11-8-13(15(17(18,19)20)34-14(10)11)16(30)32-9-33-26-28(31)27(2)4-5-29/h6-8,15,29H,3-5,9H2,1-2H3/b28-26-/t15-/m0/s1.
What are the key properties of (Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
(Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium has a molecular weight of 545.41 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(2S)-8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium is sourced from PubChem (CID 118239238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).