(carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium

C39H46Cl2F3N4O12PS2 — CID 173261975

IUPAC(carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium
SMILESCCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H23ClN2O2S.C14H7ClF3NO5.C3H8NO5P.C3H9S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15;15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h7-9,11-12,14H,2-6,10,13H2,1H3;1-6H,(H,20,21);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
InChIKeyPCIHMZILOWDPEU-UHFFFAOYSA-M
MW985.82 g/mol
LogP9.80
Rot. Bonds17

About (carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium (PubChem CID 173261975) has the molecular formula C39H46Cl2F3N4O12PS2 and a molecular weight of 985.82 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium.

Molecular Properties

Compound Name(carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium
PubChem CID173261975
Molecular FormulaC39H46Cl2F3N4O12PS2
Molecular Weight985.82 g/mol
Exact Mass984.16
IUPAC Name(carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium
SMILESCCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H23ClN2O2S.C14H7ClF3NO5.C3H8NO5P.C3H9S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15;15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h7-9,11-12,14H,2-6,10,13H2,1H3;1-6H,(H,20,21);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
InChIKeyPCIHMZILOWDPEU-UHFFFAOYSA-M
XLogP9.80
TPSA251.44 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.82
LogP ≤ 59.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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;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;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
CID 173261674
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
CID 12960259
4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
CID 70136594
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
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
(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
(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
(carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-methoxy-3-[4-[(2-methoxy-2,4,4-trimethyl-3H-chromen-7-yl)oxy]phenyl]-1-methylurea;trimethylsulfanium
CID 173260788
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
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;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
CID 173260465

Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium?
The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium (CID 173261975) is (carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium.
What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium?
The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium is CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium?
The InChIKey is PCIHMZILOWDPEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23ClN2O2S.C14H7ClF3NO5.C3H8NO5P.C3H9S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15;15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h7-9,11-12,14H,2-6,10,13H2,1H3;1-6H,(H,20,21);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;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium?
(carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium has a molecular weight of 985.82 g/mol, XLogP of 9.80, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium is sourced from PubChem (CID 173261975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).