hex-5-yne-2-sulfonamide

C6H11NO2S — CID 141106722

IUPAChex-5-yne-2-sulfonamide
SMILESC#CCCC(C)S(N)(=O)=O
InChIInChI=1S/C6H11NO2S/c1-3-4-5-6(2)10(7,8)9/h1,6H,4-5H2,2H3,(H2,7,8,9)
InChIKeyJIJIJPPUTIQYNQ-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.08
Rot. Bonds3

About hex-5-yne-2-sulfonamide

hex-5-yne-2-sulfonamide (PubChem CID 141106722) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is hex-5-yne-2-sulfonamide.

Molecular Properties

Compound Namehex-5-yne-2-sulfonamide
PubChem CID141106722
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Namehex-5-yne-2-sulfonamide
SMILESC#CCCC(C)S(N)(=O)=O
InChIInChI=1S/C6H11NO2S/c1-3-4-5-6(2)10(7,8)9/h1,6H,4-5H2,2H3,(H2,7,8,9)
InChIKeyJIJIJPPUTIQYNQ-UHFFFAOYSA-N
XLogP0.08
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hex-5-yne-2-sulfonamide?
The IUPAC name of hex-5-yne-2-sulfonamide (CID 141106722) is hex-5-yne-2-sulfonamide.
What is the SMILES notation for hex-5-yne-2-sulfonamide?
The canonical SMILES for hex-5-yne-2-sulfonamide is C#CCCC(C)S(N)(=O)=O.
What is the InChIKey of hex-5-yne-2-sulfonamide?
The InChIKey is JIJIJPPUTIQYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-3-4-5-6(2)10(7,8)9/h1,6H,4-5H2,2H3,(H2,7,8,9).
What are the key properties of hex-5-yne-2-sulfonamide?
hex-5-yne-2-sulfonamide has a molecular weight of 161.23 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-yne-2-sulfonamide is sourced from PubChem (CID 141106722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).