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Molecule
L-Arginine, N2-[(4-Methylphenyl)Sulfonyl]-, Methyl Ester, Hydrochloride (1:1)
CAS: 1784-03-8 · C14H23ClN4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1784-03-8
- Molecular Formula
- C14H23ClN4O4S
- Molecular Mass
- 378.88 g/mol
Identifiers
CAS Registry Number
1784-03-8
SMILES
COC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1.Cl
InChI Key
JIQFFACVQXXHMY-YDALLXLXSA-N
InChI
InChI=1S/C14H22N4O4S.ClH/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16;/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17);1H/t12-;/m0./s1
Names and Synonyms
- L-Arginine, N2-[(4-Methylphenyl)Sulfonyl]-, Methyl Ester, Hydrochloride (1:1) Synonym
- L-Arginine, N2-[(4-methylphenyl)sulfonyl]-, methyl ester, hydrochloride (1:1) Synonym
- Arginine, N2-(p-tolylsulfonyl)-, methyl ester, monohydrochloride, L- Synonym
- L-Arginine, N2-[(4-methylphenyl)sulfonyl]-, methyl ester, monohydrochloride Synonym
- α-N-Tosyl-L-arginine methyl ester hydrochloride Synonym
- Nα-Tosyl-L-arginine methyl ester hydrochloride Synonym
- Tosyl-L-arginine methyl ester hydrochloride Synonym
- Tosylarginine methyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.88 g/mol | CAS Common Chemistry |
| 378.8820000000001 g/mol | RDKit | |
| 378.882 g/mol | RDKit | |
| 378.872 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(NS(=O)(=O)C1=CC=C(C=C1)C)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C14H22N4O4S.ClH/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16;/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17);1H/t12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JIQFFACVQXXHMY-YDALLXLXSA-N | CAS Common Chemistry |
| Name | L-Arginine, N2-[(4-methylphenyl)sulfonyl]-, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 134.37 Ų | RDKit |
| LogP | 0.49999000000000055 | RDKit |
| 0.5 | RDKit | |
| Molar Refractivity | 93.70330000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 378.11285389600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 378.88 g/mol. Edit any field — others recompute live.
