1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate

C24H32O6S2 — CID 135012880

IUPAC1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
SMILESCCCCCCCCC=C(OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H32O6S2/c1-4-5-6-7-8-9-10-11-24(29-31(25,26)22-16-12-20(2)13-17-22)30-32(27,28)23-18-14-21(3)15-19-23/h11-19H,4-10H2,1-3H3
InChIKeySHQKBOLKUZLBTA-UHFFFAOYSA-N
MW480.65 g/mol
LogP6.01
Rot. Bonds13

About 1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate

1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate (PubChem CID 135012880) has the molecular formula C24H32O6S2 and a molecular weight of 480.65 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
PubChem CID135012880
Molecular FormulaC24H32O6S2
Molecular Weight480.65 g/mol
Exact Mass480.16
IUPAC Name1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
SMILESCCCCCCCCC=C(OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H32O6S2/c1-4-5-6-7-8-9-10-11-24(29-31(25,26)22-16-12-20(2)13-17-22)30-32(27,28)23-18-14-21(3)15-19-23/h11-19H,4-10H2,1-3H3
InChIKeySHQKBOLKUZLBTA-UHFFFAOYSA-N
XLogP6.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate (CID 135012880) is 1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate is CCCCCCCCC=C(OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate?
The InChIKey is SHQKBOLKUZLBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O6S2/c1-4-5-6-7-8-9-10-11-24(29-31(25,26)22-16-12-20(2)13-17-22)30-32(27,28)23-18-14-21(3)15-19-23/h11-19H,4-10H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate?
1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate has a molecular weight of 480.65 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 135012880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).