(carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium

C36H42Cl2F6N5O12PS2 — CID 173260286

IUPAC(carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium
SMILESCCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H14Cl2F3N3O3.C15H12F3NO4S.C3H8NO5P.C3H9S/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23;1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h5-6,10,14H,3-4H2,1-2H3;4-8H,2-3H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
InChIKeyOPYBIQDVDMQNIH-UHFFFAOYSA-M
MW1016.76 g/mol
LogP5.11
Rot. Bonds14

About (carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium (PubChem CID 173260286) has the molecular formula C36H42Cl2F6N5O12PS2 and a molecular weight of 1016.76 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium.

Molecular Properties

Compound Name(carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium
PubChem CID173260286
Molecular FormulaC36H42Cl2F6N5O12PS2
Molecular Weight1016.76 g/mol
Exact Mass1015.13
IUPAC Name(carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium
SMILESCCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H14Cl2F3N3O3.C15H12F3NO4S.C3H8NO5P.C3H9S/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23;1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h5-6,10,14H,3-4H2,1-2H3;4-8H,2-3H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
InChIKeyOPYBIQDVDMQNIH-UHFFFAOYSA-M
XLogP5.11
TPSA253.05 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.76
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium?
The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium (CID 173260286) is (carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium.
What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium?
The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium is CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.
What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium?
The InChIKey is OPYBIQDVDMQNIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14Cl2F3N3O3.C15H12F3NO4S.C3H8NO5P.C3H9S/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23;1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h5-6,10,14H,3-4H2,1-2H3;4-8H,2-3H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1.
What are the key properties of (carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium?
(carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium has a molecular weight of 1016.76 g/mol, XLogP of 5.11, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxymethylamino)methyl-hydroxyphosphinate;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;trimethylsulfanium is sourced from PubChem (CID 173260286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).