2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate

C6H3Cl7O4 — CID 57149068

IUPAC2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate
SMILES[2H]C(OC(=O)Cl)(C(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H3Cl7O4/c7-4(15)17-2(6(11,12)13)3(14)16-1-5(8,9)10/h2H,1H2/i2D
InChIKeyBJIZIBRXXJVKFO-VMNATFBRSA-N
MW388.26 g/mol
LogP4.01
Rot. Bonds3

About 2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate

2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate (PubChem CID 57149068) has the molecular formula C6H3Cl7O4 and a molecular weight of 388.26 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate
PubChem CID57149068
Molecular FormulaC6H3Cl7O4
Molecular Weight388.26 g/mol
Exact Mass384.79
IUPAC Name2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate
SMILES[2H]C(OC(=O)Cl)(C(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H3Cl7O4/c7-4(15)17-2(6(11,12)13)3(14)16-1-5(8,9)10/h2H,1H2/i2D
InChIKeyBJIZIBRXXJVKFO-VMNATFBRSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl (2S)-2-aminopropanoate
CID 10900160
2-hydroxy-3-oxo-3-(2,2,2-trichloroethoxy)propanoic acid
CID 88841041
1,2,2,2-tetrachloroethyl carbonochloridate
CID 2733327
1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate
CID 10564796
2,2,2-trichloroethyl 3,3-dibromopropanoate
CID 57308906
ethane;2,2,2-trichloroethyl acetate
CID 143703909
2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid
CID 21454891
2,2,2-trichloroethyl 2-diazoacetate
CID 71400363
2,2,2-trichloroethyl disulfanylformate
CID 123237581
bis(2,2,2-trichloroethyl) 2-chloro-2-[[2-chloro-1,3-dioxo-1,3-bis(2,2,2-trichloroethoxy)propan-2-yl]disulfanyl]propanedioate
CID 10941912
1-O-methyl 3-O-(2,2,2-trichloroethyl) 2-[amino(iodo)methyl]propanedioate
CID 174897548
2,2,2-trichloroethyl 4-methylpentanoate
CID 527273

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate?
The IUPAC name of 2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate (CID 57149068) is 2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate?
The canonical SMILES for 2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate is [2H]C(OC(=O)Cl)(C(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate?
The InChIKey is BJIZIBRXXJVKFO-VMNATFBRSA-N. The full InChI is InChI=1S/C6H3Cl7O4/c7-4(15)17-2(6(11,12)13)3(14)16-1-5(8,9)10/h2H,1H2/i2D.
What are the key properties of 2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate?
2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate has a molecular weight of 388.26 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-carbonochloridoyloxy-3,3,3-trichloro-2-deuteriopropanoate is sourced from PubChem (CID 57149068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).