[4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate

C18H7Cl7O6S — CID 156907363

IUPAC[4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate
SMILESO=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(Cl)=C(Cl)Cl)cc2Cl)cc1)C(Cl)=C(Cl)Cl
InChIInChI=1S/C18H7Cl7O6S/c19-11-7-9(31-18(27)14(21)16(24)25)3-6-12(11)32(28,29)10-4-1-8(2-5-10)30-17(26)13(20)15(22)23/h1-7H
InChIKeyDLLSAOIDLYMPGN-UHFFFAOYSA-N
MW599.49 g/mol
LogP6.75
Rot. Bonds6

About [4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate

[4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate (PubChem CID 156907363) has the molecular formula C18H7Cl7O6S and a molecular weight of 599.49 g/mol. Its IUPAC name is [4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate.

Molecular Properties

Compound Name[4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate
PubChem CID156907363
Molecular FormulaC18H7Cl7O6S
Molecular Weight599.49 g/mol
Exact Mass595.78
IUPAC Name[4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate
SMILESO=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(Cl)=C(Cl)Cl)cc2Cl)cc1)C(Cl)=C(Cl)Cl
InChIInChI=1S/C18H7Cl7O6S/c19-11-7-9(31-18(27)14(21)16(24)25)3-6-12(11)32(28,29)10-4-1-8(2-5-10)30-17(26)13(20)15(22)23/h1-7H
InChIKeyDLLSAOIDLYMPGN-UHFFFAOYSA-N
XLogP6.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.49
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate?
The IUPAC name of [4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate (CID 156907363) is [4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate.
What is the SMILES notation for [4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate?
The canonical SMILES for [4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate is O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(Cl)=C(Cl)Cl)cc2Cl)cc1)C(Cl)=C(Cl)Cl.
What is the InChIKey of [4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate?
The InChIKey is DLLSAOIDLYMPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7Cl7O6S/c19-11-7-9(31-18(27)14(21)16(24)25)3-6-12(11)32(28,29)10-4-1-8(2-5-10)30-17(26)13(20)15(22)23/h1-7H.
What are the key properties of [4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate?
[4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate has a molecular weight of 599.49 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate is sourced from PubChem (CID 156907363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).