(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium

C33H37BrCl2F4N5O10PS — CID 173260689

IUPAC(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium
SMILESCC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1Cl.C[S+](C)C.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H12BrClF4N2O2.C12H9ClN2O3.C3H8NO5P.C3H9S/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)17)12-11(16)13(15(19,20)21)23(3)22-12;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h4-6H,1-3H3;1-7H,14H2;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
InChIKeyKQERIDDHEGQQLG-UHFFFAOYSA-M
MW953.53 g/mol
LogP7.51
Rot. Bonds10

About (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium (PubChem CID 173260689) has the molecular formula C33H37BrCl2F4N5O10PS and a molecular weight of 953.53 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium.

Molecular Properties

Compound Name(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium
PubChem CID173260689
Molecular FormulaC33H37BrCl2F4N5O10PS
Molecular Weight953.53 g/mol
Exact Mass951.05
IUPAC Name(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium
SMILESCC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1Cl.C[S+](C)C.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H12BrClF4N2O2.C12H9ClN2O3.C3H8NO5P.C3H9S/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)17)12-11(16)13(15(19,20)21)23(3)22-12;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h4-6H,1-3H3;1-7H,14H2;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
InChIKeyKQERIDDHEGQQLG-UHFFFAOYSA-M
XLogP7.51
TPSA232.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.53
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium
CID 173260695
propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate
CID 3083545
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium
CID 173261505
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;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium
CID 173262886
(carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium
CID 173261975
(carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;3,5-dibromo-4-hydroxybenzonitrile;trimethylsulfanium
CID 173262533
(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
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium
CID 173259974
(carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
CID 173261674
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
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid
CID 70135851
2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid
CID 173261361

Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium?
The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium (CID 173260689) is (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium.
What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium?
The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium is CC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1Cl.C[S+](C)C.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)CNCP(=O)([O-])O.
What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium?
The InChIKey is KQERIDDHEGQQLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12BrClF4N2O2.C12H9ClN2O3.C3H8NO5P.C3H9S/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)17)12-11(16)13(15(19,20)21)23(3)22-12;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h4-6H,1-3H3;1-7H,14H2;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-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium?
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium has a molecular weight of 953.53 g/mol, XLogP of 7.51, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-6-nitro-3-phenoxyaniline;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate;trimethylsulfanium is sourced from PubChem (CID 173260689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).