2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate

C14H20O5S — CID 177176391

IUPAC2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC2CCCOC2)cc1
InChIInChI=1S/C14H20O5S/c1-12-4-6-14(7-5-12)20(15,16)19-10-9-18-13-3-2-8-17-11-13/h4-7,13H,2-3,8-11H2,1H3
InChIKeyRDVVHPUXWYRITI-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.90
Rot. Bonds6

About 2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate

2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate (PubChem CID 177176391) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate
PubChem CID177176391
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC2CCCOC2)cc1
InChIInChI=1S/C14H20O5S/c1-12-4-6-14(7-5-12)20(15,16)19-10-9-18-13-3-2-8-17-11-13/h4-7,13H,2-3,8-11H2,1H3
InChIKeyRDVVHPUXWYRITI-UHFFFAOYSA-N
XLogP1.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.90
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'}

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Related Compounds

ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid
CID 146460493
2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate
CID 86707287
methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
CID 146443657
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate
CID 57476979
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate (CID 177176391) is 2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOC2CCCOC2)cc1.
What is the InChIKey of 2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is RDVVHPUXWYRITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-12-4-6-14(7-5-12)20(15,16)19-10-9-18-13-3-2-8-17-11-13/h4-7,13H,2-3,8-11H2,1H3.
What are the key properties of 2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate?
2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 300.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 177176391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).