1-octylsulfonylethanesulfonamide

C10H23NO4S2 — CID 14950180

IUPAC1-octylsulfonylethanesulfonamide
SMILESCCCCCCCCS(=O)(=O)C(C)S(N)(=O)=O
InChIInChI=1S/C10H23NO4S2/c1-3-4-5-6-7-8-9-16(12,13)10(2)17(11,14)15/h10H,3-9H2,1-2H3,(H2,11,14,15)
InChIKeyQQJHUCFRLSGQQK-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.40
Rot. Bonds9

About 1-octylsulfonylethanesulfonamide

1-octylsulfonylethanesulfonamide (PubChem CID 14950180) has the molecular formula C10H23NO4S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-octylsulfonylethanesulfonamide.

Molecular Properties

Compound Name1-octylsulfonylethanesulfonamide
PubChem CID14950180
Molecular FormulaC10H23NO4S2
Molecular Weight285.43 g/mol
Exact Mass285.11
IUPAC Name1-octylsulfonylethanesulfonamide
SMILESCCCCCCCCS(=O)(=O)C(C)S(N)(=O)=O
InChIInChI=1S/C10H23NO4S2/c1-3-4-5-6-7-8-9-16(12,13)10(2)17(11,14)15/h10H,3-9H2,1-2H3,(H2,11,14,15)
InChIKeyQQJHUCFRLSGQQK-UHFFFAOYSA-N
XLogP1.40
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-octylsulfonylethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-octylsulfonylethanesulfonamide?
The IUPAC name of 1-octylsulfonylethanesulfonamide (CID 14950180) is 1-octylsulfonylethanesulfonamide.
What is the SMILES notation for 1-octylsulfonylethanesulfonamide?
The canonical SMILES for 1-octylsulfonylethanesulfonamide is CCCCCCCCS(=O)(=O)C(C)S(N)(=O)=O.
What is the InChIKey of 1-octylsulfonylethanesulfonamide?
The InChIKey is QQJHUCFRLSGQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO4S2/c1-3-4-5-6-7-8-9-16(12,13)10(2)17(11,14)15/h10H,3-9H2,1-2H3,(H2,11,14,15).
What are the key properties of 1-octylsulfonylethanesulfonamide?
1-octylsulfonylethanesulfonamide has a molecular weight of 285.43 g/mol, XLogP of 1.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylsulfonylethanesulfonamide is sourced from PubChem (CID 14950180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).