methane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene

C30H47NO5S — CID 158252549

IUPACmethane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene
SMILESC.CC(C)=O.CNC(C)=O.COS(C)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/3C7H8.C3H7NO.C3H6O.C2H6O3S.CH4/c3*1-7-5-3-2-4-6-7;1-3(5)4-2;1-3(2)4;1-5-6(2,3)4;/h3*2-6H,1H3;1-2H3,(H,4,5);1-2H3;1-2H3;1H4
InChIKeyGGWXOAAYOYSAFY-UHFFFAOYSA-N
MW533.78 g/mol
LogP6.56
Rot. Bonds1

About methane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene

methane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene (PubChem CID 158252549) has the molecular formula C30H47NO5S and a molecular weight of 533.78 g/mol. Its IUPAC name is methane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene.

Molecular Properties

Compound Namemethane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene
PubChem CID158252549
Molecular FormulaC30H47NO5S
Molecular Weight533.78 g/mol
Exact Mass533.32
IUPAC Namemethane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene
SMILESC.CC(C)=O.CNC(C)=O.COS(C)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/3C7H8.C3H7NO.C3H6O.C2H6O3S.CH4/c3*1-7-5-3-2-4-6-7;1-3(5)4-2;1-3(2)4;1-5-6(2,3)4;/h3*2-6H,1H3;1-2H3,(H,4,5);1-2H3;1-2H3;1H4
InChIKeyGGWXOAAYOYSAFY-UHFFFAOYSA-N
XLogP6.56
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.78
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene?
The IUPAC name of methane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene (CID 158252549) is methane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene.
What is the SMILES notation for methane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene?
The canonical SMILES for methane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene is C.CC(C)=O.CNC(C)=O.COS(C)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of methane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene?
The InChIKey is GGWXOAAYOYSAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8.C3H7NO.C3H6O.C2H6O3S.CH4/c3*1-7-5-3-2-4-6-7;1-3(5)4-2;1-3(2)4;1-5-6(2,3)4;/h3*2-6H,1H3;1-2H3,(H,4,5);1-2H3;1-2H3;1H4.
What are the key properties of methane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene?
methane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene has a molecular weight of 533.78 g/mol, XLogP of 6.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-methylacetamide;methyl methanesulfonate;propan-2-one;toluene is sourced from PubChem (CID 158252549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).