hex-4-yne-2-sulfonic acid

C6H10O3S — CID 54044964

IUPAChex-4-yne-2-sulfonic acid
SMILESCC#CCC(C)S(=O)(=O)O
InChIInChI=1S/C6H10O3S/c1-3-4-5-6(2)10(7,8)9/h6H,5H2,1-2H3,(H,7,8,9)
InChIKeyATYVREHYLLGNEH-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.68
Rot. Bonds2

About hex-4-yne-2-sulfonic acid

hex-4-yne-2-sulfonic acid (PubChem CID 54044964) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is hex-4-yne-2-sulfonic acid.

Molecular Properties

Compound Namehex-4-yne-2-sulfonic acid
PubChem CID54044964
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Namehex-4-yne-2-sulfonic acid
SMILESCC#CCC(C)S(=O)(=O)O
InChIInChI=1S/C6H10O3S/c1-3-4-5-6(2)10(7,8)9/h6H,5H2,1-2H3,(H,7,8,9)
InChIKeyATYVREHYLLGNEH-UHFFFAOYSA-N
XLogP0.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hex-4-yne-2-sulfonic acid?
The IUPAC name of hex-4-yne-2-sulfonic acid (CID 54044964) is hex-4-yne-2-sulfonic acid.
What is the SMILES notation for hex-4-yne-2-sulfonic acid?
The canonical SMILES for hex-4-yne-2-sulfonic acid is CC#CCC(C)S(=O)(=O)O.
What is the InChIKey of hex-4-yne-2-sulfonic acid?
The InChIKey is ATYVREHYLLGNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-3-4-5-6(2)10(7,8)9/h6H,5H2,1-2H3,(H,7,8,9).
What are the key properties of hex-4-yne-2-sulfonic acid?
hex-4-yne-2-sulfonic acid has a molecular weight of 162.21 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-yne-2-sulfonic acid is sourced from PubChem (CID 54044964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).