(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium

C44H49Cl3F6N7O16PS2 — CID 173259990

IUPAC(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium
SMILESCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].COc1c(Cl)ccc(Cl)c1C(=O)O.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H11ClF3NO4.C15H16F3N5O4S.C8H6Cl2O3.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;1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18;1-13-7-5(10)3-2-4(9)6(7)8(11)12;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h3-8H,2H2,1H3;3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24);2-3H,1H3,(H,11,12);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1
InChIKeyVASODAJREQMTQV-UHFFFAOYSA-M
MW1247.36 g/mol
LogP9.01
Rot. Bonds17

About (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium (PubChem CID 173259990) has the molecular formula C44H49Cl3F6N7O16PS2 and a molecular weight of 1247.36 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium.

Molecular Properties

Compound Name(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium
PubChem CID173259990
Molecular FormulaC44H49Cl3F6N7O16PS2
Molecular Weight1247.36 g/mol
Exact Mass1245.14
IUPAC Name(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium
SMILESCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].COc1c(Cl)ccc(Cl)c1C(=O)O.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H11ClF3NO4.C15H16F3N5O4S.C8H6Cl2O3.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;1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18;1-13-7-5(10)3-2-4(9)6(7)8(11)12;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h3-8H,2H2,1H3;3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24);2-3H,1H3,(H,11,12);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1
InChIKeyVASODAJREQMTQV-UHFFFAOYSA-M
XLogP9.01
TPSA340.99 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001247.36
LogP ≤ 59.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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'}

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Related Compounds

(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
(carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium
CID 173260312
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid
CID 173262477
(carboxymethylamino)methyl-hydroxyphosphinate;3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium
CID 173260685
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
CID 173262450
2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid
CID 173260705
(carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium
CID 173260898
3,6-dichloro-2-methoxybenzoic acid;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;2-(phosphonomethylamino)acetic acid
CID 173260454
2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
CID 173260297
(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium
CID 173261495
4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium
CID 173259814
(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
CID 173260813

Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium?
The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium (CID 173259990) is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium.
What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium?
The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium is CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].COc1c(Cl)ccc(Cl)c1C(=O)O.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)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;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium?
The InChIKey is VASODAJREQMTQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11ClF3NO4.C15H16F3N5O4S.C8H6Cl2O3.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;1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18;1-13-7-5(10)3-2-4(9)6(7)8(11)12;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h3-8H,2H2,1H3;3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24);2-3H,1H3,(H,11,12);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;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium?
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium has a molecular weight of 1247.36 g/mol, XLogP of 9.01, 17 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;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium is sourced from PubChem (CID 173259990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).