[(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate

C6H6Cl2O6S — CID 98144247

IUPAC[(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate
SMILESO=C(Cl)O[C@H]1CS(=O)(=O)C[C@H]1OC(=O)Cl
InChIInChI=1S/C6H6Cl2O6S/c7-5(9)13-3-1-15(11,12)2-4(3)14-6(8)10/h3-4H,1-2H2/t3-,4+
InChIKeyKONMOGIZAMPYTO-ZXZARUISSA-N
MW277.08 g/mol
LogP0.90
Rot. Bonds2

About [(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate

[(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate (PubChem CID 98144247) has the molecular formula C6H6Cl2O6S and a molecular weight of 277.08 g/mol. Its IUPAC name is [(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate.

Molecular Properties

Compound Name[(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate
PubChem CID98144247
Molecular FormulaC6H6Cl2O6S
Molecular Weight277.08 g/mol
Exact Mass275.93
IUPAC Name[(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate
SMILESO=C(Cl)O[C@H]1CS(=O)(=O)C[C@H]1OC(=O)Cl
InChIInChI=1S/C6H6Cl2O6S/c7-5(9)13-3-1-15(11,12)2-4(3)14-6(8)10/h3-4H,1-2H2/t3-,4+
InChIKeyKONMOGIZAMPYTO-ZXZARUISSA-N
XLogP0.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.08
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate?
The IUPAC name of [(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate (CID 98144247) is [(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate.
What is the SMILES notation for [(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate?
The canonical SMILES for [(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate is O=C(Cl)O[C@H]1CS(=O)(=O)C[C@H]1OC(=O)Cl.
What is the InChIKey of [(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate?
The InChIKey is KONMOGIZAMPYTO-ZXZARUISSA-N. The full InChI is InChI=1S/C6H6Cl2O6S/c7-5(9)13-3-1-15(11,12)2-4(3)14-6(8)10/h3-4H,1-2H2/t3-,4+.
What are the key properties of [(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate?
[(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate has a molecular weight of 277.08 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate is sourced from PubChem (CID 98144247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).