1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane

C9H21NO5S2 — CID 163844133

IUPAC1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane
SMILESCCCCCS(=O)(=O)[NH+]([O-])S(=O)(=O)CCCC
InChIInChI=1S/C9H21NO5S2/c1-3-5-7-9-17(14,15)10(11)16(12,13)8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyOOPVURPORMUKHQ-UHFFFAOYSA-N
MW287.40 g/mol
LogP0.02
Rot. Bonds9

About 1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane

1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane (PubChem CID 163844133) has the molecular formula C9H21NO5S2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane.

Molecular Properties

Compound Name1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane
PubChem CID163844133
Molecular FormulaC9H21NO5S2
Molecular Weight287.40 g/mol
Exact Mass287.09
IUPAC Name1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane
SMILESCCCCCS(=O)(=O)[NH+]([O-])S(=O)(=O)CCCC
InChIInChI=1S/C9H21NO5S2/c1-3-5-7-9-17(14,15)10(11)16(12,13)8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyOOPVURPORMUKHQ-UHFFFAOYSA-N
XLogP0.02
TPSA95.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentacosane-1-sulfonamide
CID 149252389
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
N-butylsulfonyl-N-oxidopentane-1-sulfonamide
CID 163844134
heptane;methylsulfonylmethane
CID 176706405
1-octylsulfonylnonane
CID 19089492
lithium butane-1-sulfonate
CID 23684871
1-ethylsulfonylheptane
CID 19089519
aluminum tris(octadecane-1-sulfonate)
CID 158491370

Frequently Asked Questions

What is the IUPAC name of 1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane?
The IUPAC name of 1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane (CID 163844133) is 1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane.
What is the SMILES notation for 1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane?
The canonical SMILES for 1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane is CCCCCS(=O)(=O)[NH+]([O-])S(=O)(=O)CCCC.
What is the InChIKey of 1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane?
The InChIKey is OOPVURPORMUKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO5S2/c1-3-5-7-9-17(14,15)10(11)16(12,13)8-6-4-2/h10H,3-9H2,1-2H3.
What are the key properties of 1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane?
1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane has a molecular weight of 287.40 g/mol, XLogP of 0.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butylsulfonyl(oxido)azaniumyl]sulfonylpentane is sourced from PubChem (CID 163844133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).