1-(nitromethylsulfonyl)pentane

C6H13NO4S — CID 87653955

IUPAC1-(nitromethylsulfonyl)pentane
SMILESCCCCCS(=O)(=O)C[N+](=O)[O-]
InChIInChI=1S/C6H13NO4S/c1-2-3-4-5-12(10,11)6-7(8)9/h2-6H2,1H3
InChIKeyVYDUXVGNYSVYSI-UHFFFAOYSA-N
MW195.24 g/mol
LogP0.83
Rot. Bonds6

About 1-(nitromethylsulfonyl)pentane

1-(nitromethylsulfonyl)pentane (PubChem CID 87653955) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 1-(nitromethylsulfonyl)pentane.

Molecular Properties

Compound Name1-(nitromethylsulfonyl)pentane
PubChem CID87653955
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name1-(nitromethylsulfonyl)pentane
SMILESCCCCCS(=O)(=O)C[N+](=O)[O-]
InChIInChI=1S/C6H13NO4S/c1-2-3-4-5-12(10,11)6-7(8)9/h2-6H2,1H3
InChIKeyVYDUXVGNYSVYSI-UHFFFAOYSA-N
XLogP0.83
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(nitromethylsulfonyl)pentane?
The IUPAC name of 1-(nitromethylsulfonyl)pentane (CID 87653955) is 1-(nitromethylsulfonyl)pentane.
What is the SMILES notation for 1-(nitromethylsulfonyl)pentane?
The canonical SMILES for 1-(nitromethylsulfonyl)pentane is CCCCCS(=O)(=O)C[N+](=O)[O-].
What is the InChIKey of 1-(nitromethylsulfonyl)pentane?
The InChIKey is VYDUXVGNYSVYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-2-3-4-5-12(10,11)6-7(8)9/h2-6H2,1H3.
What are the key properties of 1-(nitromethylsulfonyl)pentane?
1-(nitromethylsulfonyl)pentane has a molecular weight of 195.24 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(nitromethylsulfonyl)pentane is sourced from PubChem (CID 87653955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).