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

C18H8Cl6O6S — CID 2774892

IUPAC[4-[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)cc2)cc1)C(Cl)=C(Cl)Cl
InChIInChI=1S/C18H8Cl6O6S/c19-13(15(21)22)17(25)29-9-1-5-11(6-2-9)31(27,28)12-7-3-10(4-8-12)30-18(26)14(20)16(23)24/h1-8H
InChIKeyHXYPMMAPDRFFTM-UHFFFAOYSA-N
MW565.04 g/mol
LogP6.10
Rot. Bonds6

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

[4-[4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate (PubChem CID 2774892) has the molecular formula C18H8Cl6O6S and a molecular weight of 565.04 g/mol. Its IUPAC name is [4-[4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate
PubChem CID2774892
Molecular FormulaC18H8Cl6O6S
Molecular Weight565.04 g/mol
Exact Mass561.82
IUPAC Name[4-[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)cc2)cc1)C(Cl)=C(Cl)Cl
InChIInChI=1S/C18H8Cl6O6S/c19-13(15(21)22)17(25)29-9-1-5-11(6-2-9)31(27,28)12-7-3-10(4-8-12)30-18(26)14(20)16(23)24/h1-8H
InChIKeyHXYPMMAPDRFFTM-UHFFFAOYSA-N
XLogP6.10
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.04
LogP ≤ 56.10
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'}

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Related Compounds

Sulfonyldi(4,1-phenylene) diacetate
CID 228533
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CID 14010416
Cmdc.202100576, 7b
CID 156907363
[4-(4-Carboxymethanesulfonyl-phenoxy)-benzenesulfonyl]-acetic acid
CID 656313
[4-[4-(2-Chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate
CID 346049
Acetic acid 4-(4-chloro-benzenesulfonyl)-phenyl ester
CID 540860
Methyl 3-{4-[4-(3-methoxy-3-oxopropanesulfonyl)phenoxy]benzenesulfonyl}propanoate
CID 1378976
Phenyl 4,4-difluoro-4-(phenylsulfonyl)butanoate
CID 163297767
[4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate
CID 1380978
4-(Methanesulfonyl)phenyl acetate
CID 12791429
Sulfonylbis(4,1-phenylene) bis(2,2,2-trifluoroacetate)
CID 91737351
Sulfonylbis(4,1-phenylene) bis(2,2,3,3,3-pentafluoropropanoate)
CID 91741062

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate?
The IUPAC name of [4-[4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate (CID 2774892) is [4-[4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate.
What is the SMILES notation for [4-[4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate?
The canonical SMILES for [4-[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)cc2)cc1)C(Cl)=C(Cl)Cl.
What is the InChIKey of [4-[4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate?
The InChIKey is HXYPMMAPDRFFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl6O6S/c19-13(15(21)22)17(25)29-9-1-5-11(6-2-9)31(27,28)12-7-3-10(4-8-12)30-18(26)14(20)16(23)24/h1-8H.
What are the key properties of [4-[4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate?
[4-[4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate has a molecular weight of 565.04 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,3,3-trichloroprop-2-enoyloxy)phenyl]sulfonylphenyl] 2,3,3-trichloroprop-2-enoate is sourced from PubChem (CID 2774892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).