methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate

C3H12Cl2O11S4 — CID 160572260

IUPACmethane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate
SMILESC.O.O=S(=O)(Cl)CS(=O)(=O)Cl.O=S(=O)(O)CS(=O)(=O)O
InChIInChI=1S/CH2Cl2O4S2.CH4O6S2.CH4.H2O/c2-8(4,5)1-9(3,6)7;2-8(3,4)1-9(5,6)7;;/h1H2;1H2,(H,2,3,4)(H,5,6,7);1H4;1H2
InChIKeyFTKMFBYKLHYDGA-UHFFFAOYSA-N
MW423.29 g/mol
LogP-1.39
Rot. Bonds4

About methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate

methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate (PubChem CID 160572260) has the molecular formula C3H12Cl2O11S4 and a molecular weight of 423.29 g/mol. Its IUPAC name is methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate.

Molecular Properties

Compound Namemethane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate
PubChem CID160572260
Molecular FormulaC3H12Cl2O11S4
Molecular Weight423.29 g/mol
Exact Mass421.86
IUPAC Namemethane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate
SMILESC.O.O=S(=O)(Cl)CS(=O)(=O)Cl.O=S(=O)(O)CS(=O)(=O)O
InChIInChI=1S/CH2Cl2O4S2.CH4O6S2.CH4.H2O/c2-8(4,5)1-9(3,6)7;2-8(3,4)1-9(5,6)7;;/h1H2;1H2,(H,2,3,4)(H,5,6,7);1H4;1H2
InChIKeyFTKMFBYKLHYDGA-UHFFFAOYSA-N
XLogP-1.39
TPSA208.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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sulfomethylsulfonylformic acid
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CID 158267417
cobalt;sulfurochloridic acid
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Frequently Asked Questions

What is the IUPAC name of methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate?
The IUPAC name of methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate (CID 160572260) is methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate.
What is the SMILES notation for methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate?
The canonical SMILES for methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate is C.O.O=S(=O)(Cl)CS(=O)(=O)Cl.O=S(=O)(O)CS(=O)(=O)O.
What is the InChIKey of methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate?
The InChIKey is FTKMFBYKLHYDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2Cl2O4S2.CH4O6S2.CH4.H2O/c2-8(4,5)1-9(3,6)7;2-8(3,4)1-9(5,6)7;;/h1H2;1H2,(H,2,3,4)(H,5,6,7);1H4;1H2.
What are the key properties of methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate?
methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate has a molecular weight of 423.29 g/mol, XLogP of -1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methanedisulfonic acid;methanedisulfonyl chloride;hydrate is sourced from PubChem (CID 160572260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).