2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate

C30H37Cl7O10S2 — CID 159614610

IUPAC2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate
SMILESO=Cc1ccc(OCCCCCCS(=O)(=O)OCC(Cl)(Cl)Cl)c(Cl)c1.O=Cc1ccc(OCCCCCCS(=O)(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H18Cl4O5S.C15H19Cl3O5S/c16-13-9-12(10-20)5-6-14(13)23-7-3-1-2-4-8-25(21,22)24-11-15(17,18)19;16-15(17,18)12-23-24(20,21)10-4-2-1-3-9-22-14-7-5-13(11-19)6-8-14/h5-6,9-10H,1-4,7-8,11H2;5-8,11H,1-4,9-10,12H2
InChIKeyMNCZMPFGMDBSFI-UHFFFAOYSA-N
MW869.92 g/mol
LogP8.96
Rot. Bonds22

About 2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate

2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate (PubChem CID 159614610) has the molecular formula C30H37Cl7O10S2 and a molecular weight of 869.92 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate
PubChem CID159614610
Molecular FormulaC30H37Cl7O10S2
Molecular Weight869.92 g/mol
Exact Mass865.96
IUPAC Name2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate
SMILESO=Cc1ccc(OCCCCCCS(=O)(=O)OCC(Cl)(Cl)Cl)c(Cl)c1.O=Cc1ccc(OCCCCCCS(=O)(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H18Cl4O5S.C15H19Cl3O5S/c16-13-9-12(10-20)5-6-14(13)23-7-3-1-2-4-8-25(21,22)24-11-15(17,18)19;16-15(17,18)12-23-24(20,21)10-4-2-1-3-9-22-14-7-5-13(11-19)6-8-14/h5-6,9-10H,1-4,7-8,11H2;5-8,11H,1-4,9-10,12H2
InChIKeyMNCZMPFGMDBSFI-UHFFFAOYSA-N
XLogP8.96
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.92
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate?
The IUPAC name of 2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate (CID 159614610) is 2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate.
What is the SMILES notation for 2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate?
The canonical SMILES for 2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate is O=Cc1ccc(OCCCCCCS(=O)(=O)OCC(Cl)(Cl)Cl)c(Cl)c1.O=Cc1ccc(OCCCCCCS(=O)(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate?
The InChIKey is MNCZMPFGMDBSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl4O5S.C15H19Cl3O5S/c16-13-9-12(10-20)5-6-14(13)23-7-3-1-2-4-8-25(21,22)24-11-15(17,18)19;16-15(17,18)12-23-24(20,21)10-4-2-1-3-9-22-14-7-5-13(11-19)6-8-14/h5-6,9-10H,1-4,7-8,11H2;5-8,11H,1-4,9-10,12H2.
What are the key properties of 2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate?
2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate has a molecular weight of 869.92 g/mol, XLogP of 8.96, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 6-(2-chloro-4-formylphenoxy)hexane-1-sulfonate;2,2,2-trichloroethyl 6-(4-formylphenoxy)hexane-1-sulfonate is sourced from PubChem (CID 159614610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).