(carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium

C31H32Br2ClF3N3O13PS — CID 173261674

IUPAC(carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
SMILESCCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].C[S+](C)C.N#Cc1cc(Br)c(O)c(Br)c1.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C18H13ClF3NO7.C7H3Br2NO.C3H8NO5P.C3H9S/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22;8-5-1-4(3-10)2-6(9)7(5)11;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h3-8H,2,9H2,1H3;1-2,11H;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
InChIKeyHKDUMNAPWQZSDH-UHFFFAOYSA-M
MW969.90 g/mol
LogP6.23
Rot. Bonds11

About (carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium (PubChem CID 173261674) has the molecular formula C31H32Br2ClF3N3O13PS and a molecular weight of 969.90 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium.

Molecular Properties

Compound Name(carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
PubChem CID173261674
Molecular FormulaC31H32Br2ClF3N3O13PS
Molecular Weight969.90 g/mol
Exact Mass966.94
IUPAC Name(carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
SMILESCCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].C[S+](C)C.N#Cc1cc(Br)c(O)c(Br)c1.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C18H13ClF3NO7.C7H3Br2NO.C3H8NO5P.C3H9S/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22;8-5-1-4(3-10)2-6(9)7(5)11;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h3-8H,2,9H2,1H3;1-2,11H;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
InChIKeyHKDUMNAPWQZSDH-UHFFFAOYSA-M
XLogP6.23
TPSA258.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.90
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium?
The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium (CID 173261674) is (carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium.
What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium?
The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium is CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].C[S+](C)C.N#Cc1cc(Br)c(O)c(Br)c1.O=C(O)CNCP(=O)([O-])O.
What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium?
The InChIKey is HKDUMNAPWQZSDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13ClF3NO7.C7H3Br2NO.C3H8NO5P.C3H9S/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22;8-5-1-4(3-10)2-6(9)7(5)11;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h3-8H,2,9H2,1H3;1-2,11H;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;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium?
(carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium has a molecular weight of 969.90 g/mol, XLogP of 6.23, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium is sourced from PubChem (CID 173261674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).