N-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate

C19H59NO11S4 — CID 159232908

IUPACN-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate
SMILESC.C.C.C.CCCS(C)(=O)=O.CCCS(C)(=O)=O.CCNS(C)(=O)=O.CO.CS(=O)(=O)CCO.O
InChIInChI=1S/2C4H10O2S.C3H9NO2S.C3H8O3S.CH4O.4CH4.H2O/c3*1-3-4-7(2,5)6;1-7(5,6)3-2-4;1-2;;;;;/h2*3-4H2,1-2H3;4H,3H2,1-2H3;4H,2-3H2,1H3;2H,1H3;4*1H4;1H2
InChIKeyJJYBUHOXYPJEKW-UHFFFAOYSA-N
MW605.95 g/mol
LogP0.79
Rot. Bonds8

About N-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate

N-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate (PubChem CID 159232908) has the molecular formula C19H59NO11S4 and a molecular weight of 605.95 g/mol. Its IUPAC name is N-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate.

Molecular Properties

Compound NameN-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate
PubChem CID159232908
Molecular FormulaC19H59NO11S4
Molecular Weight605.95 g/mol
Exact Mass605.30
IUPAC NameN-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate
SMILESC.C.C.C.CCCS(C)(=O)=O.CCCS(C)(=O)=O.CCNS(C)(=O)=O.CO.CS(=O)(=O)CCO.O
InChIInChI=1S/2C4H10O2S.C3H9NO2S.C3H8O3S.CH4O.4CH4.H2O/c3*1-3-4-7(2,5)6;1-7(5,6)3-2-4;1-2;;;;;/h2*3-4H2,1-2H3;4H,3H2,1-2H3;4H,2-3H2,1H3;2H,1H3;4*1H4;1H2
InChIKeyJJYBUHOXYPJEKW-UHFFFAOYSA-N
XLogP0.79
TPSA220.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.95
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate?
The IUPAC name of N-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate (CID 159232908) is N-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate.
What is the SMILES notation for N-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate?
The canonical SMILES for N-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate is C.C.C.C.CCCS(C)(=O)=O.CCCS(C)(=O)=O.CCNS(C)(=O)=O.CO.CS(=O)(=O)CCO.O.
What is the InChIKey of N-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate?
The InChIKey is JJYBUHOXYPJEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10O2S.C3H9NO2S.C3H8O3S.CH4O.4CH4.H2O/c3*1-3-4-7(2,5)6;1-7(5,6)3-2-4;1-2;;;;;/h2*3-4H2,1-2H3;4H,3H2,1-2H3;4H,2-3H2,1H3;2H,1H3;4*1H4;1H2.
What are the key properties of N-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate?
N-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate has a molecular weight of 605.95 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylmethanesulfonamide;methane;methanol;2-methylsulfonylethanol;bis(1-methylsulfonylpropane);hydrate is sourced from PubChem (CID 159232908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).