hex-5-ynyl 4-methylbenzenesulfonate

C13H16O3S — CID 11097066

IUPAChex-5-ynyl 4-methylbenzenesulfonate
SMILESC#CCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O3S/c1-3-4-5-6-11-16-17(14,15)13-9-7-12(2)8-10-13/h1,7-10H,4-6,11H2,2H3
InChIKeyCKJWLEMTYAEICI-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.50
Rot. Bonds6

About hex-5-ynyl 4-methylbenzenesulfonate

hex-5-ynyl 4-methylbenzenesulfonate (PubChem CID 11097066) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is hex-5-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namehex-5-ynyl 4-methylbenzenesulfonate
PubChem CID11097066
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Namehex-5-ynyl 4-methylbenzenesulfonate
SMILESC#CCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O3S/c1-3-4-5-6-11-16-17(14,15)13-9-7-12(2)8-10-13/h1,7-10H,4-6,11H2,2H3
InChIKeyCKJWLEMTYAEICI-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.50
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 hex-5-ynyl 4-methylbenzenesulfonate?
The IUPAC name of hex-5-ynyl 4-methylbenzenesulfonate (CID 11097066) is hex-5-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for hex-5-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for hex-5-ynyl 4-methylbenzenesulfonate is C#CCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of hex-5-ynyl 4-methylbenzenesulfonate?
The InChIKey is CKJWLEMTYAEICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-4-5-6-11-16-17(14,15)13-9-7-12(2)8-10-13/h1,7-10H,4-6,11H2,2H3.
What are the key properties of hex-5-ynyl 4-methylbenzenesulfonate?
hex-5-ynyl 4-methylbenzenesulfonate has a molecular weight of 252.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11097066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).