methoxymethane;nitrobenzene;pentane-1-sulfonic acid

C13H23NO6S — CID 174527051

IUPACmethoxymethane;nitrobenzene;pentane-1-sulfonic acid
SMILESCCCCCS(=O)(=O)O.COC.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C5H12O3S.C2H6O/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-9(6,7)8;1-3-2/h1-5H;2-5H2,1H3,(H,6,7,8);1-2H3
InChIKeyRPYIBTMYEDBANX-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.92
Rot. Bonds5

About methoxymethane;nitrobenzene;pentane-1-sulfonic acid

methoxymethane;nitrobenzene;pentane-1-sulfonic acid (PubChem CID 174527051) has the molecular formula C13H23NO6S and a molecular weight of 321.39 g/mol. Its IUPAC name is methoxymethane;nitrobenzene;pentane-1-sulfonic acid.

Molecular Properties

Compound Namemethoxymethane;nitrobenzene;pentane-1-sulfonic acid
PubChem CID174527051
Molecular FormulaC13H23NO6S
Molecular Weight321.39 g/mol
Exact Mass321.12
IUPAC Namemethoxymethane;nitrobenzene;pentane-1-sulfonic acid
SMILESCCCCCS(=O)(=O)O.COC.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C5H12O3S.C2H6O/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-9(6,7)8;1-3-2/h1-5H;2-5H2,1H3,(H,6,7,8);1-2H3
InChIKeyRPYIBTMYEDBANX-UHFFFAOYSA-N
XLogP2.92
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methoxymethane;nitrobenzene;pentane-1-sulfonic acid?
The IUPAC name of methoxymethane;nitrobenzene;pentane-1-sulfonic acid (CID 174527051) is methoxymethane;nitrobenzene;pentane-1-sulfonic acid.
What is the SMILES notation for methoxymethane;nitrobenzene;pentane-1-sulfonic acid?
The canonical SMILES for methoxymethane;nitrobenzene;pentane-1-sulfonic acid is CCCCCS(=O)(=O)O.COC.O=[N+]([O-])c1ccccc1.
What is the InChIKey of methoxymethane;nitrobenzene;pentane-1-sulfonic acid?
The InChIKey is RPYIBTMYEDBANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C5H12O3S.C2H6O/c8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-9(6,7)8;1-3-2/h1-5H;2-5H2,1H3,(H,6,7,8);1-2H3.
What are the key properties of methoxymethane;nitrobenzene;pentane-1-sulfonic acid?
methoxymethane;nitrobenzene;pentane-1-sulfonic acid has a molecular weight of 321.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethane;nitrobenzene;pentane-1-sulfonic acid is sourced from PubChem (CID 174527051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).