5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate

C16H26O4S — CID 21424144

IUPAC5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCOC(C)(C)C)cc1
InChIInChI=1S/C16H26O4S/c1-14-8-10-15(11-9-14)21(17,18)20-13-7-5-6-12-19-16(2,3)4/h8-11H,5-7,12-13H2,1-4H3
InChIKeyDJUABYBXZVYSRL-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.69
Rot. Bonds8

About 5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate

5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate (PubChem CID 21424144) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
PubChem CID21424144
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Name5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCOC(C)(C)C)cc1
InChIInChI=1S/C16H26O4S/c1-14-8-10-15(11-9-14)21(17,18)20-13-7-5-6-12-19-16(2,3)4/h8-11H,5-7,12-13H2,1-4H3
InChIKeyDJUABYBXZVYSRL-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
CID 166524623
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
CID 59014857
CID 59014857
ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
CID 66553913
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate (CID 21424144) is 5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCOC(C)(C)C)cc1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate?
The InChIKey is DJUABYBXZVYSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S/c1-14-8-10-15(11-9-14)21(17,18)20-13-7-5-6-12-19-16(2,3)4/h8-11H,5-7,12-13H2,1-4H3.
What are the key properties of 5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate?
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate has a molecular weight of 314.45 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 21424144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).