4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate

C18H18O3S — CID 13204855

IUPAC4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(C#CCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O3S/c1-15-6-10-17(11-7-15)5-3-4-14-21-22(19,20)18-12-8-16(2)9-13-18/h6-13H,4,14H2,1-2H3
InChIKeyMOZPOGBKNGHYPJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.45
Rot. Bonds4

About 4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate

4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate (PubChem CID 13204855) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate
PubChem CID13204855
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(C#CCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O3S/c1-15-6-10-17(11-7-15)5-3-4-14-21-22(19,20)18-12-8-16(2)9-13-18/h6-13H,4,14H2,1-2H3
InChIKeyMOZPOGBKNGHYPJ-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.45
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 4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate?
The IUPAC name of 4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate (CID 13204855) is 4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate is Cc1ccc(C#CCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate?
The InChIKey is MOZPOGBKNGHYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-15-6-10-17(11-7-15)5-3-4-14-21-22(19,20)18-12-8-16(2)9-13-18/h6-13H,4,14H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate?
4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate has a molecular weight of 314.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13204855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).