[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate

C17H24O5S — CID 57071492

IUPAC[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C17H24O5S/c1-13-4-6-17(7-5-13)23(18,19)22-8-2-3-14(9-15-11-20-15)10-16-12-21-16/h4-7,14-16H,2-3,8-12H2,1H3
InChIKeyMEUUPHKJUVMOOM-UHFFFAOYSA-N
MW340.44 g/mol
LogP2.67
Rot. Bonds10

About [5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate

[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate (PubChem CID 57071492) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is [5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate
PubChem CID57071492
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Name[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C17H24O5S/c1-13-4-6-17(7-5-13)23(18,19)22-8-2-3-14(9-15-11-20-15)10-16-12-21-16/h4-7,14-16H,2-3,8-12H2,1H3
InChIKeyMEUUPHKJUVMOOM-UHFFFAOYSA-N
XLogP2.67
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxybutyl P-toluenesulfonate
CID 5240407
Heptyl p-toluenesulfonate
CID 599295
4-Methoxycyclohexyl tosylate, cis-
CID 60517
4-Methylcyclohexyl 4-methylbenzenesulfonate
CID 241377
[(2R)-octan-2-yl] 4-methylbenzenesulfonate
CID 7832377
(s)-Citronellyltosylate
CID 11594755
2-Methylhexan-3-yl 4-methylbenzenesulfonate
CID 12118888
[(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate
CID 12768474
2-Ethylhexyl p-toluenesulfonate
CID 12815427
Decyl 4-methylbenzene-1-sulfonate
CID 13096002
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 14643694
7-Methyl-3-methyleneoctyl 4-methylbenzenesulfonate
CID 57261385

Frequently Asked Questions

What is the IUPAC name of [5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate (CID 57071492) is [5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC(CC2CO2)CC2CO2)cc1.
What is the InChIKey of [5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate?
The InChIKey is MEUUPHKJUVMOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5S/c1-13-4-6-17(7-5-13)23(18,19)22-8-2-3-14(9-15-11-20-15)10-16-12-21-16/h4-7,14-16H,2-3,8-12H2,1H3.
What are the key properties of [5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate?
[5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate has a molecular weight of 340.44 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57071492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).