(2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium

C19H20ClF3N2O6S — CID 22841528

IUPAC(2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium
SMILESC[C@H](NOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)[O-].C[S+](C)C
InChIInChI=1S/C16H12ClF3N2O6.C3H9S/c1-8(15(23)24)21-28-14-7-10(3-4-12(14)22(25)26)27-13-5-2-9(6-11(13)17)16(18,19)20;1-4(2)3/h2-8,21H,1H3,(H,23,24);1-3H3/q;+1/p-1/t8-;/m0./s1
InChIKeyZTQISSIPXWUHGF-QRPNPIFTSA-M
MW496.89 g/mol
LogP3.58
Rot. Bonds7

About (2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium

(2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium (PubChem CID 22841528) has the molecular formula C19H20ClF3N2O6S and a molecular weight of 496.89 g/mol. Its IUPAC name is (2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium.

Molecular Properties

Compound Name(2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium
PubChem CID22841528
Molecular FormulaC19H20ClF3N2O6S
Molecular Weight496.89 g/mol
Exact Mass496.07
IUPAC Name(2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium
SMILESC[C@H](NOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)[O-].C[S+](C)C
InChIInChI=1S/C16H12ClF3N2O6.C3H9S/c1-8(15(23)24)21-28-14-7-10(3-4-12(14)22(25)26)27-13-5-2-9(6-11(13)17)16(18,19)20;1-4(2)3/h2-8,21H,1H3,(H,23,24);1-3H3/q;+1/p-1/t8-;/m0./s1
InChIKeyZTQISSIPXWUHGF-QRPNPIFTSA-M
XLogP3.58
TPSA113.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.89
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid
CID 70512202
methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate
CID 20554021
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid
CID 70555374
methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-methyl-3,6-dioxohexanoate
CID 70402706
S-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] 2-hydroxyethanethioate
CID 88743567
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide
CID 54009631

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium?
The IUPAC name of (2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium (CID 22841528) is (2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium.
What is the SMILES notation for (2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium?
The canonical SMILES for (2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium is C[C@H](NOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)[O-].C[S+](C)C.
What is the InChIKey of (2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium?
The InChIKey is ZTQISSIPXWUHGF-QRPNPIFTSA-M. The full InChI is InChI=1S/C16H12ClF3N2O6.C3H9S/c1-8(15(23)24)21-28-14-7-10(3-4-12(14)22(25)26)27-13-5-2-9(6-11(13)17)16(18,19)20;1-4(2)3/h2-8,21H,1H3,(H,23,24);1-3H3/q;+1/p-1/t8-;/m0./s1.
What are the key properties of (2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium?
(2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium has a molecular weight of 496.89 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium is sourced from PubChem (CID 22841528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).