(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium

C48H58Cl5F3N3O14PS — CID 173260618

About (carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium (PubChem CID 173260618) has the molecular formula C48H58Cl5F3N3O14PS and a molecular weight of 1198.30 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium.

Molecular Properties

• Compound Name: (carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium
• PubChem CID: 173260618
• Molecular Formula: C48H58Cl5F3N3O14PS
• Molecular Weight: 1198.30 g/mol
• Exact Mass: 1195.18
• IUPAC Name: (carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium
• SMILES: CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.C[C@H](OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
• InChI: InChI=1S/C17H11Cl2F3O5.C14H20ClNO2.C11H11Cl2NO2.C3H8NO5P.C3H9S/c1-8(15(23)24)26-16(25)11-7-10(3-4-12(11)18)27-14-5-2-9(6-13(14)19)17(20,21)22;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h2-8H,1H3,(H,23,24);6-8H,4-5,9-10H2,1-3H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1/t8-;;;;/m0..../s1
• InChIKey: AUHGKDGHLVHKBF-USHJOAKVSA-M
• XLogP: 9.82
• TPSA: 241.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.30
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium?

The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium (CID 173260618) is (carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium.

What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium?

The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium is CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.C[C@H](OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.

What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium?

The InChIKey is AUHGKDGHLVHKBF-USHJOAKVSA-M. The full InChI is InChI=1S/C17H11Cl2F3O5.C14H20ClNO2.C11H11Cl2NO2.C3H8NO5P.C3H9S/c1-8(15(23)24)26-16(25)11-7-10(3-4-12(11)18)27-14-5-2-9(6-13(14)19)17(20,21)22;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h2-8H,1H3,(H,23,24);6-8H,4-5,9-10H2,1-3H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1/t8-;;;;/m0..../s1.

What are the key properties of (carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium?

(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium has a molecular weight of 1198.30 g/mol, XLogP of 9.82, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium is sourced from PubChem (CID 173260618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).