methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate

C15H18O5S — CID 122647666

IUPACmethyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate
SMILESCOC(=O)C#CCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O5S/c1-13-8-10-14(11-9-13)21(17,18)20-12-6-4-3-5-7-15(16)19-2/h8-11H,3-4,6,12H2,1-2H3
InChIKeyINPVDCXQVREPGF-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.05
Rot. Bonds6

About methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate

methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate (PubChem CID 122647666) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate.

Molecular Properties

Compound Namemethyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate
PubChem CID122647666
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Namemethyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate
SMILESCOC(=O)C#CCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O5S/c1-13-8-10-14(11-9-13)21(17,18)20-12-6-4-3-5-7-15(16)19-2/h8-11H,3-4,6,12H2,1-2H3
InChIKeyINPVDCXQVREPGF-UHFFFAOYSA-N
XLogP2.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
(6-hydroxy-7-methyloct-4-ynyl) 4-methylbenzenesulfonate
CID 15890275
8-[tert-butyl(dimethyl)silyl]oct-7-ynyl 4-methylbenzenesulfonate
CID 170898267
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
CID 59014857
CID 59014857
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
14-(butylamino)tetradecyl 4-methylbenzenesulfonate
CID 171058864
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111759

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate?
The IUPAC name of methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate (CID 122647666) is methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate.
What is the SMILES notation for methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate?
The canonical SMILES for methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate is COC(=O)C#CCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate?
The InChIKey is INPVDCXQVREPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S/c1-13-8-10-14(11-9-13)21(17,18)20-12-6-4-3-5-7-15(16)19-2/h8-11H,3-4,6,12H2,1-2H3.
What are the key properties of methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate?
methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate has a molecular weight of 310.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate is sourced from PubChem (CID 122647666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).