pent-4-ynyl 4-methylbenzenesulfonate

C12H14O3S — CID 10966564

IUPACpent-4-ynyl 4-methylbenzenesulfonate
SMILESC#CCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h1,6-9H,4-5,10H2,2H3
InChIKeyHUDMRXOBWIYVMZ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.11
Rot. Bonds5

About pent-4-ynyl 4-methylbenzenesulfonate

pent-4-ynyl 4-methylbenzenesulfonate (PubChem CID 10966564) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is pent-4-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namepent-4-ynyl 4-methylbenzenesulfonate
PubChem CID10966564
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namepent-4-ynyl 4-methylbenzenesulfonate
SMILESC#CCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h1,6-9H,4-5,10H2,2H3
InChIKeyHUDMRXOBWIYVMZ-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 pent-4-ynyl 4-methylbenzenesulfonate?
The IUPAC name of pent-4-ynyl 4-methylbenzenesulfonate (CID 10966564) is pent-4-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for pent-4-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for pent-4-ynyl 4-methylbenzenesulfonate is C#CCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of pent-4-ynyl 4-methylbenzenesulfonate?
The InChIKey is HUDMRXOBWIYVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h1,6-9H,4-5,10H2,2H3.
What are the key properties of pent-4-ynyl 4-methylbenzenesulfonate?
pent-4-ynyl 4-methylbenzenesulfonate has a molecular weight of 238.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10966564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).