[3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium

C14H14F8N2O7S — CID 155200335

IUPAC[3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium
SMILESO=C(OC(CONO)CO[NH2+][O-])C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C14H14F8N2O7S/c15-14(16,17)12-10(13(25)30-8(5-28-23-26)6-29-24-27)4-7-3-9(1-2-11(7)31-12)32(18,19,20,21)22/h1-4,8,12,23,26H,5-6,24H2/t8?,12-/m0/s1
InChIKeyFBERBTVHLMXMJV-MYIOLCAUSA-N
MW506.32 g/mol
LogP2.87
Rot. Bonds9

About [3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium

[3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium (PubChem CID 155200335) has the molecular formula C14H14F8N2O7S and a molecular weight of 506.32 g/mol. Its IUPAC name is [3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium.

Molecular Properties

Compound Name[3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium
PubChem CID155200335
Molecular FormulaC14H14F8N2O7S
Molecular Weight506.32 g/mol
Exact Mass506.04
IUPAC Name[3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium
SMILESO=C(OC(CONO)CO[NH2+][O-])C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C14H14F8N2O7S/c15-14(16,17)12-10(13(25)30-8(5-28-23-26)6-29-24-27)4-7-3-9(1-2-11(7)31-12)32(18,19,20,21)22/h1-4,8,12,23,26H,5-6,24H2/t8?,12-/m0/s1
InChIKeyFBERBTVHLMXMJV-MYIOLCAUSA-N
XLogP2.87
TPSA125.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.32
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 118222220
CID 118222220
CID 118222276
CID 118222276
CID 118222278
CID 118222278
CID 118222288
CID 118222288
CID 137412816
CID 137412816
CID 137412826
CID 137412826
CID 137635036
CID 137635036
CID 118222370
CID 118222370
CID 137412832
CID 137412832
CID 137412863
CID 137412863
CID 9882453
CID 9882453
CID 12018479
CID 12018479

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium?
The IUPAC name of [3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium (CID 155200335) is [3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium.
What is the SMILES notation for [3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium?
The canonical SMILES for [3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium is O=C(OC(CONO)CO[NH2+][O-])C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@@H]1C(F)(F)F.
What is the InChIKey of [3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium?
The InChIKey is FBERBTVHLMXMJV-MYIOLCAUSA-N. The full InChI is InChI=1S/C14H14F8N2O7S/c15-14(16,17)12-10(13(25)30-8(5-28-23-26)6-29-24-27)4-7-3-9(1-2-11(7)31-12)32(18,19,20,21)22/h1-4,8,12,23,26H,5-6,24H2/t8?,12-/m0/s1.
What are the key properties of [3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium?
[3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium has a molecular weight of 506.32 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxyamino)oxy-2-[(2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxypropoxy]-oxidoazanium is sourced from PubChem (CID 155200335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).