[(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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Related Compounds

(2-fluorocyclopropyl) carbonochloridate
CID 22435344
[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate
CID 6994876
(6-carbonochloridoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) carbonochloridate
CID 12894109
(4-carbonochloridoyloxycyclohexyl) carbonochloridate
CID 19931074
[4-(4-acetyloxy-1,1-dioxothiolan-3-yl)sulfanyl-1,1-dioxothiolan-3-yl] acetate
CID 12571134
[2,4-dicarbonochloridoyloxy-6-(hydroxymethoxy)cyclohexyl] carbonochloridate
CID 123290050
(4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate
CID 3747571
[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate
CID 7567034
[(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate
CID 40531556
[(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
CID 7116095
[(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate
CID 99976504
2-adamantyl carbonochloridate
CID 10878537

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).