[(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate

C18H20O6S2 — CID 18320921

IUPAC[(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC/C=C/COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O6S2/c1-15-5-9-17(10-6-15)25(19,20)23-13-3-4-14-24-26(21,22)18-11-7-16(2)8-12-18/h3-12H,13-14H2,1-2H3/b4-3+
InChIKeyAHQBCKWSOGDEKE-ONEGZZNKSA-N
MW396.49 g/mol
LogP2.97
Rot. Bonds8

About [(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate

[(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate (PubChem CID 18320921) has the molecular formula C18H20O6S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate
PubChem CID18320921
Molecular FormulaC18H20O6S2
Molecular Weight396.49 g/mol
Exact Mass396.07
IUPAC Name[(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC/C=C/COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O6S2/c1-15-5-9-17(10-6-15)25(19,20)23-13-3-4-14-24-26(21,22)18-11-7-16(2)8-12-18/h3-12H,13-14H2,1-2H3/b4-3+
InChIKeyAHQBCKWSOGDEKE-ONEGZZNKSA-N
XLogP2.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate (CID 18320921) is [(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC/C=C/COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate?
The InChIKey is AHQBCKWSOGDEKE-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H20O6S2/c1-15-5-9-17(10-6-15)25(19,20)23-13-3-4-14-24-26(21,22)18-11-7-16(2)8-12-18/h3-12H,13-14H2,1-2H3/b4-3+.
What are the key properties of [(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate?
[(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate has a molecular weight of 396.49 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-methylphenyl)sulfonyloxybut-2-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 18320921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).