2-[4-[2-[[2-[4-(Carboxymethoxy)-2,3-dichlorophenyl]-1-[5-(4-fluorophenyl)dithiol-3-ylidene]-2-oxoethyl]disulfanyl]-2-[5-(4-fluorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichlorophenoxy]acetic acid

HCID 369504

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Basic information

CAS: 146982-31-2
Standard SMILES: O=C(O)COc1ccc(C(=O)C(SSC(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2C=C(c3ccc(F)cc3)SS2)=C2C=C(c3ccc(F)cc3)SS2)c(Cl)c1Cl
InChIKey: ALWDXTSKOJXXNH-UHFFFAOYSA-N
Molecular formula: C38H20Cl4F2O8S6
Average molar mass: 976.8 g/mol
Monoisotopic mass: 973.820462

Names & identifiers

Preferred name: 2-[4-[2-[[2-[4-(Carboxymethoxy)-2,3-dichlorophenyl]-1-[5-(4-fluorophenyl)dithiol-3-ylidene]-2-oxoethyl]disulfanyl]-2-[5-(4-fluorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichlorophenoxy]acetic acid
IUPAC: 2-[4-[2-[[2-[4-(carboxymethoxy)-2,3-dichlorophenyl]-1-[5-(4-fluorophenyl)dithiol-3-ylidene]-2-oxoethyl]disulfanyl]-2-[5-(4-fluorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichlorophenoxy]acetic acid

Names & synonyms

DTXSID501101711146982-31-2NCI60_013928Acetic acid, 2,2a(2)-[dithiobis[[2-[5-(4-fluorophenyl)-3H-1,2-dithiol-3-ylidene]-1-oxo-2,1-ethanediyl](2,3-dichloro-4,1-phenylene)oxy]]bis-

Database identifiers

CAS: 146982-31-2
PubChem CID: 369504
DTXSID: DTXSID501101711

Properties

Computed structural properties

XLogP: 10.8
Topological polar surface area: 279 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 16
Rotatable bonds: 15
Heavy atoms: 58
Formal charge: 0
Complexity: 1,570

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