2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium

C34H35Cl2F4N6O17PS2 — CID 173260547

About 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium

2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium (PubChem CID 173260547) has the molecular formula C34H35Cl2F4N6O17PS2 and a molecular weight of 1041.68 g/mol. Its IUPAC name is 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium.

Molecular Properties

• Compound Name: 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium
• PubChem CID: 173260547
• Molecular Formula: C34H35Cl2F4N6O17PS2
• Molecular Weight: 1041.68 g/mol
• Exact Mass: 1040.06
• IUPAC Name: 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium
• SMILES: COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].C[S+](C)C.O=C(Nc1nc(OC(F)F)cc(OC(F)F)n1)NS(=O)(=O)c1ccccc1C(=O)O.O=C(O)CNCP(=O)([O-])O
• InChI: InChI=1S/C14H9Cl2NO5.C14H10F4N4O7S.C3H8NO5P.C3H9S/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h2-7H,1H3;1-5,11-12H,(H,23,24)(H2,19,20,21,22,25);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
• InChIKey: QNQGYRPHFKOYQI-UHFFFAOYSA-M
• XLogP: 5.03
• TPSA: 345.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1041.68
LogP ≤ 5	5.03
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 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium?

The IUPAC name of 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium (CID 173260547) is 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium.

What is the SMILES notation for 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium?

The canonical SMILES for 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium is COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].C[S+](C)C.O=C(Nc1nc(OC(F)F)cc(OC(F)F)n1)NS(=O)(=O)c1ccccc1C(=O)O.O=C(O)CNCP(=O)([O-])O.

What is the InChIKey of 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium?

The InChIKey is QNQGYRPHFKOYQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9Cl2NO5.C14H10F4N4O7S.C3H8NO5P.C3H9S/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h2-7H,1H3;1-5,11-12H,(H,23,24)(H2,19,20,21,22,25);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1.

What are the key properties of 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium?

2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium has a molecular weight of 1041.68 g/mol, XLogP of 5.03, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium is sourced from PubChem (CID 173260547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).