(carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium

C34H38Cl3N2O15PS2 — CID 173261660

IUPAC(carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium
SMILESCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C14H9Cl2NO5.C14H13ClO5S.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;1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h2-7H,1H3;5-7,13H,2-4H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
InChIKeyXITRRQZNOCKYDD-UHFFFAOYSA-M
MW916.14 g/mol
LogP5.00
Rot. Bonds11

About (carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium (PubChem CID 173261660) has the molecular formula C34H38Cl3N2O15PS2 and a molecular weight of 916.14 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium.

Molecular Properties

Compound Name(carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium
PubChem CID173261660
Molecular FormulaC34H38Cl3N2O15PS2
Molecular Weight916.14 g/mol
Exact Mass914.05
IUPAC Name(carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium
SMILESCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C14H9Cl2NO5.C14H13ClO5S.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;1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h2-7H,1H3;5-7,13H,2-4H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
InChIKeyXITRRQZNOCKYDD-UHFFFAOYSA-M
XLogP5.00
TPSA273.71 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.14
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
CID 173262346
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid
CID 173260147
(carboxymethylamino)methyl-hydroxyphosphinate;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium
CID 173262543
2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;(carboxymethylamino)methyl-hydroxyphosphinate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium
CID 173260547
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
CID 173262713
(carboxymethylamino)methyl-hydroxyphosphinate;ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
CID 173261297
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
CID 173262306
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide;trimethylsulfanium
CID 173262095
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid
CID 70135490
(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
(carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;3,5-dibromo-4-hydroxybenzonitrile;trimethylsulfanium
CID 173262533
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;trimethylsulfanium
CID 173262476

Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium?
The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium (CID 173261660) is (carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium.
What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium?
The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium is COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.
What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium?
The InChIKey is XITRRQZNOCKYDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9Cl2NO5.C14H13ClO5S.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;1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h2-7H,1H3;5-7,13H,2-4H2,1H3;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;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium?
(carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium has a molecular weight of 916.14 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;trimethylsulfanium is sourced from PubChem (CID 173261660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).