ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate

C6H9FO8S2 — CID 134599889

IUPACethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate
SMILESCCOC(=O)C1COS(=O)(=O)C(F)S(=O)(=O)O1
InChIInChI=1S/C6H9FO8S2/c1-2-13-5(8)4-3-14-16(9,10)6(7)17(11,12)15-4/h4,6H,2-3H2,1H3
InChIKeyKSLLJMDEEMJDTM-UHFFFAOYSA-N
MW292.26 g/mol
LogP-1.12
Rot. Bonds2

About ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate

ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate (PubChem CID 134599889) has the molecular formula C6H9FO8S2 and a molecular weight of 292.26 g/mol. Its IUPAC name is ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate
PubChem CID134599889
Molecular FormulaC6H9FO8S2
Molecular Weight292.26 g/mol
Exact Mass291.97
IUPAC Nameethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate
SMILESCCOC(=O)C1COS(=O)(=O)C(F)S(=O)(=O)O1
InChIInChI=1S/C6H9FO8S2/c1-2-13-5(8)4-3-14-16(9,10)6(7)17(11,12)15-4/h4,6H,2-3H2,1H3
InChIKeyKSLLJMDEEMJDTM-UHFFFAOYSA-N
XLogP-1.12
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate with MolForge

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Related Compounds

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CID 134599777
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ethyl (2R)-4-oxooxetane-2-carboxylate
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ethyl 3-fluorocyclobutane-1-carboxylate
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ethyl (2S)-5-methylmorpholine-2-carboxylate
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diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
CID 6941512
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
ethyl 4,4-difluoro-6,6-dimethyloxane-2-carboxylate
CID 164536312
ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate
CID 15425786

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate?
The IUPAC name of ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate (CID 134599889) is ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate?
The canonical SMILES for ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate is CCOC(=O)C1COS(=O)(=O)C(F)S(=O)(=O)O1.
What is the InChIKey of ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate?
The InChIKey is KSLLJMDEEMJDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO8S2/c1-2-13-5(8)4-3-14-16(9,10)6(7)17(11,12)15-4/h4,6H,2-3H2,1H3.
What are the key properties of ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate?
ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate has a molecular weight of 292.26 g/mol, XLogP of -1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6-carboxylate is sourced from PubChem (CID 134599889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).