chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride

CH3Cl5O7S3 — CID 159335050

IUPACchloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride
SMILESO=S(=O)(Cl)OCCl.O=S(=O)(O)Cl.O=S(Cl)Cl
InChIInChI=1S/CH2Cl2O3S.Cl2OS.ClHO3S/c2-1-6-7(3,4)5;1-4(2)3;1-5(2,3)4/h1H2;;(H,2,3,4)
InChIKeyLFKRNIVUZNPHBH-UHFFFAOYSA-N
MW400.49 g/mol
LogP1.75
Rot. Bonds2

About chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride

chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride (PubChem CID 159335050) has the molecular formula CH3Cl5O7S3 and a molecular weight of 400.49 g/mol. Its IUPAC name is chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride.

Molecular Properties

Compound Namechloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride
PubChem CID159335050
Molecular FormulaCH3Cl5O7S3
Molecular Weight400.49 g/mol
Exact Mass397.75
IUPAC Namechloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride
SMILESO=S(=O)(Cl)OCCl.O=S(=O)(O)Cl.O=S(Cl)Cl
InChIInChI=1S/CH2Cl2O3S.Cl2OS.ClHO3S/c2-1-6-7(3,4)5;1-4(2)3;1-5(2,3)4/h1H2;;(H,2,3,4)
InChIKeyLFKRNIVUZNPHBH-UHFFFAOYSA-N
XLogP1.75
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride?
The IUPAC name of chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride (CID 159335050) is chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride.
What is the SMILES notation for chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride?
The canonical SMILES for chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride is O=S(=O)(Cl)OCCl.O=S(=O)(O)Cl.O=S(Cl)Cl.
What is the InChIKey of chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride?
The InChIKey is LFKRNIVUZNPHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2Cl2O3S.Cl2OS.ClHO3S/c2-1-6-7(3,4)5;1-4(2)3;1-5(2,3)4/h1H2;;(H,2,3,4).
What are the key properties of chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride?
chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride has a molecular weight of 400.49 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride is sourced from PubChem (CID 159335050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).