4-methoxybut-2-ynyl 4-methylbenzenesulfonate

C12H14O4S — CID 10610958

IUPAC4-methoxybut-2-ynyl 4-methylbenzenesulfonate
SMILESCOCC#CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O4S/c1-11-5-7-12(8-6-11)17(13,14)16-10-4-3-9-15-2/h5-8H,9-10H2,1-2H3
InChIKeyZOASAMLTNKUXMB-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.35
Rot. Bonds4

About 4-methoxybut-2-ynyl 4-methylbenzenesulfonate

4-methoxybut-2-ynyl 4-methylbenzenesulfonate (PubChem CID 10610958) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-methoxybut-2-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-methoxybut-2-ynyl 4-methylbenzenesulfonate
PubChem CID10610958
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name4-methoxybut-2-ynyl 4-methylbenzenesulfonate
SMILESCOCC#CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O4S/c1-11-5-7-12(8-6-11)17(13,14)16-10-4-3-9-15-2/h5-8H,9-10H2,1-2H3
InChIKeyZOASAMLTNKUXMB-UHFFFAOYSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate
CID 58361962
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate
CID 123878920
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate
CID 13204855
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
but-2-ynyl benzenesulfonate
CID 158855722

Frequently Asked Questions

What is the IUPAC name of 4-methoxybut-2-ynyl 4-methylbenzenesulfonate?
The IUPAC name of 4-methoxybut-2-ynyl 4-methylbenzenesulfonate (CID 10610958) is 4-methoxybut-2-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-methoxybut-2-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-methoxybut-2-ynyl 4-methylbenzenesulfonate is COCC#CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methoxybut-2-ynyl 4-methylbenzenesulfonate?
The InChIKey is ZOASAMLTNKUXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-11-5-7-12(8-6-11)17(13,14)16-10-4-3-9-15-2/h5-8H,9-10H2,1-2H3.
What are the key properties of 4-methoxybut-2-ynyl 4-methylbenzenesulfonate?
4-methoxybut-2-ynyl 4-methylbenzenesulfonate has a molecular weight of 254.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybut-2-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10610958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).