methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid

C19H19F6NO7S — CID 159507354

IUPACmethyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid
SMILESCOC(=O)[C@H](Cc1ccccc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.O=S(=O)(O)O
InChIInChI=1S/C19H17F6NO3.H2O4S/c1-29-16(27)15(11-12-5-3-2-4-6-12)26-14-9-7-13(8-10-14)17(28,18(20,21)22)19(23,24)25;1-5(2,3)4/h2-10,15,26,28H,11H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1
InChIKeyMADZAXKRIVDRRU-RSAXXLAASA-N
MW519.42 g/mol
LogP3.54
Rot. Bonds6

About methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid

methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid (PubChem CID 159507354) has the molecular formula C19H19F6NO7S and a molecular weight of 519.42 g/mol. Its IUPAC name is methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid
PubChem CID159507354
Molecular FormulaC19H19F6NO7S
Molecular Weight519.42 g/mol
Exact Mass519.08
IUPAC Namemethyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid
SMILESCOC(=O)[C@H](Cc1ccccc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.O=S(=O)(O)O
InChIInChI=1S/C19H17F6NO3.H2O4S/c1-29-16(27)15(11-12-5-3-2-4-6-12)26-14-9-7-13(8-10-14)17(28,18(20,21)22)19(23,24)25;1-5(2,3)4/h2-10,15,26,28H,11H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1
InChIKeyMADZAXKRIVDRRU-RSAXXLAASA-N
XLogP3.54
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid?
The IUPAC name of methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid (CID 159507354) is methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid.
What is the SMILES notation for methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid?
The canonical SMILES for methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid is COC(=O)[C@H](Cc1ccccc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.O=S(=O)(O)O.
What is the InChIKey of methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid?
The InChIKey is MADZAXKRIVDRRU-RSAXXLAASA-N. The full InChI is InChI=1S/C19H17F6NO3.H2O4S/c1-29-16(27)15(11-12-5-3-2-4-6-12)26-14-9-7-13(8-10-14)17(28,18(20,21)22)19(23,24)25;1-5(2,3)4/h2-10,15,26,28H,11H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1.
What are the key properties of methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid?
methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid has a molecular weight of 519.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid is sourced from PubChem (CID 159507354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).