Tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate

Name: Tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₃₂O₆S — CID 166524623

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate

SMILESCc1ccc(S(=O)(=O)OCCCCCOC(C)(C)C(=O)OC(C)(C)C)cc1

InChIInChI=1S/C20H32O6S/c1-16-10-12-17(13-11-16)27(22,23)25-15-9-7-8-14-24-20(5,6)18(21)26-19(2,3)4/h10-13H,7-9,14-15H2,1-6H3

InChIKeyOACBLJGMIDXTJW-UHFFFAOYSA-N

MW400.54 g/mol

LogP4.01

Rot. Bonds10

About Tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate

Tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate (PubChem CID 166524623) has the molecular formula C₂₀H₃₂O₆S and a molecular weight of 400.54 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate.

Molecular Properties

Compound Name	Tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
PubChem CID	166524623
Molecular Formula	C₂₀H₃₂O₆S
Molecular Weight	400.54 g/mol
Exact Mass	400.19
IUPAC Name	tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
SMILES	Cc1ccc(S(=O)(=O)OCCCCCOC(C)(C)C(=O)OC(C)(C)C)cc1
InChI	InChI=1S/C20H32O6S/c1-16-10-12-17(13-11-16)27(22,23)25-15-9-7-8-14-24-20(5,6)18(21)26-19(2,3)4/h10-13H,7-9,14-15H2,1-6H3
InChIKey	OACBLJGMIDXTJW-UHFFFAOYSA-N
XLogP	4.01
TPSA	78.90 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate?

The IUPAC name of Tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate (CID 166524623) is tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate.

What is the SMILES notation for Tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate?

The canonical SMILES for Tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate is Cc1ccc(S(=O)(=O)OCCCCCOC(C)(C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of Tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate?

The InChIKey is OACBLJGMIDXTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6S/c1-16-10-12-17(13-11-16)27(22,23)25-15-9-7-8-14-24-20(5,6)18(21)26-19(2,3)4/h10-13H,7-9,14-15H2,1-6H3.

What are the key properties of Tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate?

Tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate has a molecular weight of 400.54 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate is sourced from PubChem (CID 166524623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 166524623 — identifiers, structure, computed properties (public domain)

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