diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate

C9H10Cl2F4O4S2 — CID 12639396

IUPACdiethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate
SMILESCCOC(=O)C(SC(F)(F)Cl)(SC(F)(F)Cl)C(=O)OCC
InChIInChI=1S/C9H10Cl2F4O4S2/c1-3-18-5(16)7(6(17)19-4-2,20-8(10,12)13)21-9(11,14)15/h3-4H2,1-2H3
InChIKeySFNJBOGOZMHWHG-UHFFFAOYSA-N
MW393.21 g/mol
LogP3.85
Rot. Bonds8

About diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate

diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate (PubChem CID 12639396) has the molecular formula C9H10Cl2F4O4S2 and a molecular weight of 393.21 g/mol. Its IUPAC name is diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate
PubChem CID12639396
Molecular FormulaC9H10Cl2F4O4S2
Molecular Weight393.21 g/mol
Exact Mass391.93
IUPAC Namediethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate
SMILESCCOC(=O)C(SC(F)(F)Cl)(SC(F)(F)Cl)C(=O)OCC
InChIInChI=1S/C9H10Cl2F4O4S2/c1-3-18-5(16)7(6(17)19-4-2,20-8(10,12)13)21-9(11,14)15/h3-4H2,1-2H3
InChIKeySFNJBOGOZMHWHG-UHFFFAOYSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 10837297
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate
CID 10467013
ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2781158
ethyl (2R)-3-amino-2-fluoro-2-methylpropanoate
CID 14273517
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate?
The IUPAC name of diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate (CID 12639396) is diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate.
What is the SMILES notation for diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate?
The canonical SMILES for diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate is CCOC(=O)C(SC(F)(F)Cl)(SC(F)(F)Cl)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate?
The InChIKey is SFNJBOGOZMHWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2F4O4S2/c1-3-18-5(16)7(6(17)19-4-2,20-8(10,12)13)21-9(11,14)15/h3-4H2,1-2H3.
What are the key properties of diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate?
diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate has a molecular weight of 393.21 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate is sourced from PubChem (CID 12639396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).