4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate

C18H20Cl3NO5S — CID 71750214

IUPAC4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1ccccc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO2.C7H8O3S/c12-11(13,14)7-17-10(16)9(15)6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,9H,6-7,15H2;2-5H,1H3,(H,8,9,10)/t9-;/m0./s1
InChIKeyZUSJOQRXWCOPOO-FVGYRXGTSA-N
MW468.79 g/mol
LogP3.71
Rot. Bonds5

About 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate

4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 71750214) has the molecular formula C18H20Cl3NO5S and a molecular weight of 468.79 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate
PubChem CID71750214
Molecular FormulaC18H20Cl3NO5S
Molecular Weight468.79 g/mol
Exact Mass467.01
IUPAC Name4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1ccccc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO2.C7H8O3S/c12-11(13,14)7-17-10(16)9(15)6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,9H,6-7,15H2;2-5H,1H3,(H,8,9,10)/t9-;/m0./s1
InChIKeyZUSJOQRXWCOPOO-FVGYRXGTSA-N
XLogP3.71
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.79
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)
CID 123551906
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
CID 175310239
8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride
CID 158611117
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid
CID 102204347
benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid
CID 71347119
(2S)-2-amino-N'-(4-methylphenyl)sulfonyl-3-phenylpropanehydrazide
CID 132520532
(2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid
CID 86738996
3-amino-5-phenyl-1-phenylmethoxypentan-2-one;4-methylbenzenesulfonic acid
CID 18676864

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate (CID 71750214) is 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate is Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1ccccc1)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is ZUSJOQRXWCOPOO-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12Cl3NO2.C7H8O3S/c12-11(13,14)7-17-10(16)9(15)6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,9H,6-7,15H2;2-5H,1H3,(H,8,9,10)/t9-;/m0./s1.
What are the key properties of 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate?
4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 468.79 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 71750214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).