[4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate

C28H34O6S — CID 4831796

IUPAC[4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate
SMILESCc1cc(S(=O)(=O)c2ccc(OC(=O)CC3CCCC3)c(C)c2)ccc1OC(=O)CC1CCCC1
InChIInChI=1S/C28H34O6S/c1-19-15-23(11-13-25(19)33-27(29)17-21-7-3-4-8-21)35(31,32)24-12-14-26(20(2)16-24)34-28(30)18-22-9-5-6-10-22/h11-16,21-22H,3-10,17-18H2,1-2H3
InChIKeyVSPUIJOGNVWCEY-UHFFFAOYSA-N
MW498.64 g/mol
LogP6.11
Rot. Bonds8

About [4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate

[4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate (PubChem CID 4831796) has the molecular formula C28H34O6S and a molecular weight of 498.64 g/mol. Its IUPAC name is [4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate.

Molecular Properties

Compound Name[4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate
PubChem CID4831796
Molecular FormulaC28H34O6S
Molecular Weight498.64 g/mol
Exact Mass498.21
IUPAC Name[4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate
SMILESCc1cc(S(=O)(=O)c2ccc(OC(=O)CC3CCCC3)c(C)c2)ccc1OC(=O)CC1CCCC1
InChIInChI=1S/C28H34O6S/c1-19-15-23(11-13-25(19)33-27(29)17-21-7-3-4-8-21)35(31,32)24-12-14-26(20(2)16-24)34-28(30)18-22-9-5-6-10-22/h11-16,21-22H,3-10,17-18H2,1-2H3
InChIKeyVSPUIJOGNVWCEY-UHFFFAOYSA-N
XLogP6.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate?
The IUPAC name of [4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate (CID 4831796) is [4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate.
What is the SMILES notation for [4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate?
The canonical SMILES for [4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate is Cc1cc(S(=O)(=O)c2ccc(OC(=O)CC3CCCC3)c(C)c2)ccc1OC(=O)CC1CCCC1.
What is the InChIKey of [4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate?
The InChIKey is VSPUIJOGNVWCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6S/c1-19-15-23(11-13-25(19)33-27(29)17-21-7-3-4-8-21)35(31,32)24-12-14-26(20(2)16-24)34-28(30)18-22-9-5-6-10-22/h11-16,21-22H,3-10,17-18H2,1-2H3.
What are the key properties of [4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate?
[4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate has a molecular weight of 498.64 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate is sourced from PubChem (CID 4831796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).