[2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate

C20H24O7S2 — CID 14114221

IUPAC[2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate
SMILESC=CCOCC(COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24O7S2/c1-4-13-25-14-18(27-29(23,24)20-11-7-17(3)8-12-20)15-26-28(21,22)19-9-5-16(2)6-10-19/h4-12,18H,1,13-15H2,2-3H3
InChIKeyJMTBSYSSBBSFBL-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.99
Rot. Bonds11

About [2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate

[2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate (PubChem CID 14114221) has the molecular formula C20H24O7S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate
PubChem CID14114221
Molecular FormulaC20H24O7S2
Molecular Weight440.54 g/mol
Exact Mass440.10
IUPAC Name[2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate
SMILESC=CCOCC(COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24O7S2/c1-4-13-25-14-18(27-29(23,24)20-11-7-17(3)8-12-20)15-26-28(21,22)19-9-5-16(2)6-10-19/h4-12,18H,1,13-15H2,2-3H3
InChIKeyJMTBSYSSBBSFBL-UHFFFAOYSA-N
XLogP2.99
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate (CID 14114221) is [2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate is C=CCOCC(COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate?
The InChIKey is JMTBSYSSBBSFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7S2/c1-4-13-25-14-18(27-29(23,24)20-11-7-17(3)8-12-20)15-26-28(21,22)19-9-5-16(2)6-10-19/h4-12,18H,1,13-15H2,2-3H3.
What are the key properties of [2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate?
[2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate has a molecular weight of 440.54 g/mol, XLogP of 2.99, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)sulfonyloxy-3-prop-2-enoxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14114221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).