(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium

C32H38ClF3N7O15PS3 — CID 173261994

About (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium (PubChem CID 173261994) has the molecular formula C32H38ClF3N7O15PS3 and a molecular weight of 980.31 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium.

Molecular Properties

• Compound Name: (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium
• PubChem CID: 173261994
• Molecular Formula: C32H38ClF3N7O15PS3
• Molecular Weight: 980.31 g/mol
• Exact Mass: 979.10
• IUPAC Name: (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium
• SMILES: CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2C(=O)O)n1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
• InChI: InChI=1S/C15H11ClF3NO4.C11H11N5O6S2.C3H8NO5P.C3H9S/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19;1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h3-8H,2H2,1H3;3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
• InChIKey: FFNBRBDMKGYKMH-UHFFFAOYSA-M
• XLogP: 4.57
• TPSA: 331.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.31
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium?

The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium (CID 173261994) is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium.

What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium?

The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium is CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2C(=O)O)n1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.

What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium?

The InChIKey is FFNBRBDMKGYKMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11ClF3NO4.C11H11N5O6S2.C3H8NO5P.C3H9S/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19;1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h3-8H,2H2,1H3;3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19);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;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium?

(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium has a molecular weight of 980.31 g/mol, XLogP of 4.57, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium is sourced from PubChem (CID 173261994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).