ethane;methane;methanesulfonic acid;methoxyethane;propane

C51H160O4S — CID 160590924

IUPACethane;methane;methanesulfonic acid;methoxyethane;propane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCOC.CS(=O)(=O)O
InChIInChI=1S/C3H8O.6C3H8.8C2H6.CH4O3S.13CH4/c1-3-4-2;6*1-3-2;8*1-2;1-5(2,3)4;;;;;;;;;;;;;/h3H2,1-2H3;6*3H2,1-2H3;8*1-2H3;1H3,(H,2,3,4);13*1H4
InChIKeyXAGICUPOUBWQJB-UHFFFAOYSA-N
MW869.90 g/mol
LogP25.13
Rot. Bonds1

About ethane;methane;methanesulfonic acid;methoxyethane;propane

ethane;methane;methanesulfonic acid;methoxyethane;propane (PubChem CID 160590924) has the molecular formula C51H160O4S and a molecular weight of 869.90 g/mol. Its IUPAC name is ethane;methane;methanesulfonic acid;methoxyethane;propane.

Molecular Properties

Compound Nameethane;methane;methanesulfonic acid;methoxyethane;propane
PubChem CID160590924
Molecular FormulaC51H160O4S
Molecular Weight869.90 g/mol
Exact Mass869.20
IUPAC Nameethane;methane;methanesulfonic acid;methoxyethane;propane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCOC.CS(=O)(=O)O
InChIInChI=1S/C3H8O.6C3H8.8C2H6.CH4O3S.13CH4/c1-3-4-2;6*1-3-2;8*1-2;1-5(2,3)4;;;;;;;;;;;;;/h3H2,1-2H3;6*3H2,1-2H3;8*1-2H3;1H3,(H,2,3,4);13*1H4
InChIKeyXAGICUPOUBWQJB-UHFFFAOYSA-N
XLogP25.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.90
LogP ≤ 525.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;methanesulfonic acid;methoxyethane;propane?
The IUPAC name of ethane;methane;methanesulfonic acid;methoxyethane;propane (CID 160590924) is ethane;methane;methanesulfonic acid;methoxyethane;propane.
What is the SMILES notation for ethane;methane;methanesulfonic acid;methoxyethane;propane?
The canonical SMILES for ethane;methane;methanesulfonic acid;methoxyethane;propane is C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCOC.CS(=O)(=O)O.
What is the InChIKey of ethane;methane;methanesulfonic acid;methoxyethane;propane?
The InChIKey is XAGICUPOUBWQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O.6C3H8.8C2H6.CH4O3S.13CH4/c1-3-4-2;6*1-3-2;8*1-2;1-5(2,3)4;;;;;;;;;;;;;/h3H2,1-2H3;6*3H2,1-2H3;8*1-2H3;1H3,(H,2,3,4);13*1H4.
What are the key properties of ethane;methane;methanesulfonic acid;methoxyethane;propane?
ethane;methane;methanesulfonic acid;methoxyethane;propane has a molecular weight of 869.90 g/mol, XLogP of 25.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;methanesulfonic acid;methoxyethane;propane is sourced from PubChem (CID 160590924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).