(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

C48H55Cl4F3N7O16PS2 — CID 173260685

IUPAC(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
SMILESCCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.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/C19H17Cl2NO4.C15H16F3N5O4S.C8H6Cl2O3.C3H8NO5P.C3H9S/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24;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/h7-10H,2-6H2,1H3;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/b16-10-;;;;
InChIKeyBTIUSEMMBQHBGR-ACSDSSKMSA-M
MW1279.91 g/mol
LogP7.78
Rot. Bonds16

About (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

(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 (PubChem CID 173260685) has the molecular formula C48H55Cl4F3N7O16PS2 and a molecular weight of 1279.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173260685
Molecular FormulaC48H55Cl4F3N7O16PS2
Molecular Weight1279.91 g/mol
Exact Mass1277.16
IUPAC Name(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
SMILESCCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.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/C19H17Cl2NO4.C15H16F3N5O4S.C8H6Cl2O3.C3H8NO5P.C3H9S/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24;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/h7-10H,2-6H2,1H3;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/b16-10-;;;;
InChIKeyBTIUSEMMBQHBGR-ACSDSSKMSA-M
XLogP7.78
TPSA343.07 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001279.91
LogP ≤ 57.78
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.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;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?
The InChIKey is BTIUSEMMBQHBGR-ACSDSSKMSA-M. The full InChI is InChI=1S/C19H17Cl2NO4.C15H16F3N5O4S.C8H6Cl2O3.C3H8NO5P.C3H9S/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24;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/h7-10H,2-6H2,1H3;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/b16-10-;;;;.
What are the key properties of (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?
(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 has a molecular weight of 1279.91 g/mol, XLogP of 7.78, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173260685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).