but-2-ynyl 4-methylbenzenesulfonate

C11H12O3S — CID 7018873

IUPACbut-2-ynyl 4-methylbenzenesulfonate
SMILESCC#CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,9H2,1-2H3
InChIKeyHGZKJNHJABSJTC-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.72
Rot. Bonds3

About but-2-ynyl 4-methylbenzenesulfonate

but-2-ynyl 4-methylbenzenesulfonate (PubChem CID 7018873) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is but-2-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namebut-2-ynyl 4-methylbenzenesulfonate
PubChem CID7018873
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Namebut-2-ynyl 4-methylbenzenesulfonate
SMILESCC#CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,9H2,1-2H3
InChIKeyHGZKJNHJABSJTC-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 4-methylbenzenesulfonate?
The IUPAC name of but-2-ynyl 4-methylbenzenesulfonate (CID 7018873) is but-2-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for but-2-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for but-2-ynyl 4-methylbenzenesulfonate is CC#CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of but-2-ynyl 4-methylbenzenesulfonate?
The InChIKey is HGZKJNHJABSJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,9H2,1-2H3.
What are the key properties of but-2-ynyl 4-methylbenzenesulfonate?
but-2-ynyl 4-methylbenzenesulfonate has a molecular weight of 224.28 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 7018873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).