prop-2-ynyl 4-methylbenzenesulfonate

C10H10O3S — CID 22547

IUPACprop-2-ynyl 4-methylbenzenesulfonate
SMILESC#CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H10O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3
InChIKeyLMBVCSFXFFROTA-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.33
Rot. Bonds3

About prop-2-ynyl 4-methylbenzenesulfonate

prop-2-ynyl 4-methylbenzenesulfonate (PubChem CID 22547) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is prop-2-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameprop-2-ynyl 4-methylbenzenesulfonate
PubChem CID22547
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Nameprop-2-ynyl 4-methylbenzenesulfonate
SMILESC#CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H10O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3
InChIKeyLMBVCSFXFFROTA-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
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 prop-2-ynyl 4-methylbenzenesulfonate?
The IUPAC name of prop-2-ynyl 4-methylbenzenesulfonate (CID 22547) is prop-2-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for prop-2-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for prop-2-ynyl 4-methylbenzenesulfonate is C#CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of prop-2-ynyl 4-methylbenzenesulfonate?
The InChIKey is LMBVCSFXFFROTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3.
What are the key properties of prop-2-ynyl 4-methylbenzenesulfonate?
prop-2-ynyl 4-methylbenzenesulfonate has a molecular weight of 210.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).