3-phenylprop-2-ynyl 4-methylbenzenesulfonate

C16H14O3S — CID 10517333

IUPAC3-phenylprop-2-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC#Cc2ccccc2)cc1
InChIInChI=1S/C16H14O3S/c1-14-9-11-16(12-10-14)20(17,18)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,13H2,1H3
InChIKeyFTUHRUAOAHSJNW-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.75
Rot. Bonds3

About 3-phenylprop-2-ynyl 4-methylbenzenesulfonate

3-phenylprop-2-ynyl 4-methylbenzenesulfonate (PubChem CID 10517333) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-phenylprop-2-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-phenylprop-2-ynyl 4-methylbenzenesulfonate
PubChem CID10517333
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name3-phenylprop-2-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC#Cc2ccccc2)cc1
InChIInChI=1S/C16H14O3S/c1-14-9-11-16(12-10-14)20(17,18)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,13H2,1H3
InChIKeyFTUHRUAOAHSJNW-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.75
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 3-phenylprop-2-ynyl 4-methylbenzenesulfonate?
The IUPAC name of 3-phenylprop-2-ynyl 4-methylbenzenesulfonate (CID 10517333) is 3-phenylprop-2-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-phenylprop-2-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-phenylprop-2-ynyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC#Cc2ccccc2)cc1.
What is the InChIKey of 3-phenylprop-2-ynyl 4-methylbenzenesulfonate?
The InChIKey is FTUHRUAOAHSJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-14-9-11-16(12-10-14)20(17,18)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,13H2,1H3.
What are the key properties of 3-phenylprop-2-ynyl 4-methylbenzenesulfonate?
3-phenylprop-2-ynyl 4-methylbenzenesulfonate has a molecular weight of 286.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10517333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).