oct-7-ynyl 4-methylbenzenesulfonate

C15H20O3S — CID 10779145

IUPACoct-7-ynyl 4-methylbenzenesulfonate
SMILESC#CCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O3S/c1-3-4-5-6-7-8-13-18-19(16,17)15-11-9-14(2)10-12-15/h1,9-12H,4-8,13H2,2H3
InChIKeyOJNJXLZRWIEFKZ-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.28
Rot. Bonds8

About oct-7-ynyl 4-methylbenzenesulfonate

oct-7-ynyl 4-methylbenzenesulfonate (PubChem CID 10779145) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is oct-7-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameoct-7-ynyl 4-methylbenzenesulfonate
PubChem CID10779145
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Nameoct-7-ynyl 4-methylbenzenesulfonate
SMILESC#CCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O3S/c1-3-4-5-6-7-8-13-18-19(16,17)15-11-9-14(2)10-12-15/h1,9-12H,4-8,13H2,2H3
InChIKeyOJNJXLZRWIEFKZ-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.28
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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Related Compounds

hex-5-ynyl 4-fluorobenzenesulfonate
CID 10777448
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
CID 59014857
CID 59014857
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate
CID 170898267
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 87060474

Frequently Asked Questions

What is the IUPAC name of oct-7-ynyl 4-methylbenzenesulfonate?
The IUPAC name of oct-7-ynyl 4-methylbenzenesulfonate (CID 10779145) is oct-7-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for oct-7-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for oct-7-ynyl 4-methylbenzenesulfonate is C#CCCCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of oct-7-ynyl 4-methylbenzenesulfonate?
The InChIKey is OJNJXLZRWIEFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-3-4-5-6-7-8-13-18-19(16,17)15-11-9-14(2)10-12-15/h1,9-12H,4-8,13H2,2H3.
What are the key properties of oct-7-ynyl 4-methylbenzenesulfonate?
oct-7-ynyl 4-methylbenzenesulfonate has a molecular weight of 280.39 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10779145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).