[4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate

C21H24O6S2 — CID 2802938

IUPAC[4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2C=CC(COS(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C21H24O6S2/c1-16-3-9-20(10-4-16)28(22,23)26-14-18-7-8-19(13-18)15-27-29(24,25)21-11-5-17(2)6-12-21/h3-12,18-19H,13-15H2,1-2H3
InChIKeyNITNQFYRISSTAT-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.61
Rot. Bonds8

About [4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate

[4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate (PubChem CID 2802938) has the molecular formula C21H24O6S2 and a molecular weight of 436.55 g/mol. Its IUPAC name is [4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate
PubChem CID2802938
Molecular FormulaC21H24O6S2
Molecular Weight436.55 g/mol
Exact Mass436.10
IUPAC Name[4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2C=CC(COS(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C21H24O6S2/c1-16-3-9-20(10-4-16)28(22,23)26-14-18-7-8-19(13-18)15-27-29(24,25)21-11-5-17(2)6-12-21/h3-12,18-19H,13-15H2,1-2H3
InChIKeyNITNQFYRISSTAT-UHFFFAOYSA-N
XLogP3.61
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.61
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 [4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate (CID 2802938) is [4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2C=CC(COS(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is NITNQFYRISSTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6S2/c1-16-3-9-20(10-4-16)28(22,23)26-14-18-7-8-19(13-18)15-27-29(24,25)21-11-5-17(2)6-12-21/h3-12,18-19H,13-15H2,1-2H3.
What are the key properties of [4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate?
[4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 436.55 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)sulfonyloxymethyl]cyclopent-2-en-1-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2802938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).