ethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate

C16H13ClF2O2S3 — CID 59769783

IUPACethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate
SMILESCCOC(=O)C(c1cc(F)ccc1F)S(=S)(=S)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClF2O2S3/c1-2-21-16(20)15(13-9-11(18)5-8-14(13)19)24(22,23)12-6-3-10(17)4-7-12/h3-9,15H,2H2,1H3
InChIKeyVDLFFMAGVDNWPW-UHFFFAOYSA-N
MW406.93 g/mol
LogP4.36
Rot. Bonds5

About ethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate

ethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate (PubChem CID 59769783) has the molecular formula C16H13ClF2O2S3 and a molecular weight of 406.93 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate
PubChem CID59769783
Molecular FormulaC16H13ClF2O2S3
Molecular Weight406.93 g/mol
Exact Mass405.97
IUPAC Nameethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate
SMILESCCOC(=O)C(c1cc(F)ccc1F)S(=S)(=S)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClF2O2S3/c1-2-21-16(20)15(13-9-11(18)5-8-14(13)19)24(22,23)12-6-3-10(17)4-7-12/h3-9,15H,2H2,1H3
InChIKeyVDLFFMAGVDNWPW-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.93
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate?
The IUPAC name of ethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate (CID 59769783) is ethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate is CCOC(=O)C(c1cc(F)ccc1F)S(=S)(=S)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate?
The InChIKey is VDLFFMAGVDNWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2O2S3/c1-2-21-16(20)15(13-9-11(18)5-8-14(13)19)24(22,23)12-6-3-10(17)4-7-12/h3-9,15H,2H2,1H3.
What are the key properties of ethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate?
ethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate has a molecular weight of 406.93 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)sulfonodithioyl-2-(2,5-difluorophenyl)acetate is sourced from PubChem (CID 59769783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).