but-2-ynyl benzenesulfonate

C10H10O3S — CID 18915655

IUPACbut-2-ynyl benzenesulfonate
SMILESCC#CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h4-8H,9H2,1H3
InChIKeyAPOAKFVBURWJGY-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.42
Rot. Bonds3

About but-2-ynyl benzenesulfonate

but-2-ynyl benzenesulfonate (PubChem CID 18915655) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is but-2-ynyl benzenesulfonate.

Molecular Properties

Compound Namebut-2-ynyl benzenesulfonate
PubChem CID18915655
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Namebut-2-ynyl benzenesulfonate
SMILESCC#CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h4-8H,9H2,1H3
InChIKeyAPOAKFVBURWJGY-UHFFFAOYSA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.42
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 benzenesulfonate?
The IUPAC name of but-2-ynyl benzenesulfonate (CID 18915655) is but-2-ynyl benzenesulfonate.
What is the SMILES notation for but-2-ynyl benzenesulfonate?
The canonical SMILES for but-2-ynyl benzenesulfonate is CC#CCOS(=O)(=O)c1ccccc1.
What is the InChIKey of but-2-ynyl benzenesulfonate?
The InChIKey is APOAKFVBURWJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h4-8H,9H2,1H3.
What are the key properties of but-2-ynyl benzenesulfonate?
but-2-ynyl benzenesulfonate has a molecular weight of 210.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl benzenesulfonate is sourced from PubChem (CID 18915655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).