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

C14H8Cl14O8S2 — CID 10941912

About 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

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 (PubChem CID 10941912) has the molecular formula C14H8Cl14O8S2 and a molecular weight of 864.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 10941912
• Molecular Formula: C14H8Cl14O8S2
• Molecular Weight: 864.69 g/mol
• Exact Mass: 857.53
• IUPAC Name: 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
• SMILES: O=C(OCC(Cl)(Cl)Cl)C(Cl)(SSC(Cl)(C(=O)OCC(Cl)(Cl)Cl)C(=O)OCC(Cl)(Cl)Cl)C(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C14H8Cl14O8S2/c15-9(16,17)1-33-5(29)13(27,6(30)34-2-10(18,19)20)37-38-14(28,7(31)35-3-11(21,22)23)8(32)36-4-12(24,25)26/h1-4H2
• InChIKey: AZMAJXOWFSKODJ-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 105.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.69
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(OCC(Cl)(Cl)Cl)C(Cl)(SSC(Cl)(C(=O)OCC(Cl)(Cl)Cl)C(=O)OCC(Cl)(Cl)Cl)C(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of 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?

The InChIKey is AZMAJXOWFSKODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl14O8S2/c15-9(16,17)1-33-5(29)13(27,6(30)34-2-10(18,19)20)37-38-14(28,7(31)35-3-11(21,22)23)8(32)36-4-12(24,25)26/h1-4H2.

What are the key properties of 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?

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 has a molecular weight of 864.69 g/mol, XLogP of 7.89, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 10941912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).