[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate

C21H26O5S — CID 18003721

IUPAC[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(C(COS(=O)(=O)c2ccc(C)cc2)OC2CCCCO2)cc1
InChIInChI=1S/C21H26O5S/c1-16-6-10-18(11-7-16)20(26-21-5-3-4-14-24-21)15-25-27(22,23)19-12-8-17(2)9-13-19/h6-13,20-21H,3-5,14-15H2,1-2H3
InChIKeyPYEHQYJJUCWUOG-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.29
Rot. Bonds7

About [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate

[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate (PubChem CID 18003721) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
PubChem CID18003721
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(C(COS(=O)(=O)c2ccc(C)cc2)OC2CCCCO2)cc1
InChIInChI=1S/C21H26O5S/c1-16-6-10-18(11-7-16)20(26-21-5-3-4-14-24-21)15-25-27(22,23)19-12-8-17(2)9-13-19/h6-13,20-21H,3-5,14-15H2,1-2H3
InChIKeyPYEHQYJJUCWUOG-UHFFFAOYSA-N
XLogP4.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
CID 18003711
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
[2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
CID 18003674
[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
CID 10251580
2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
CID 91809459
[(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate
CID 93115286
[(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
CID 122417228
3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
CID 91360469
[2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
CID 18003684
[2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate
CID 87788497

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate (CID 18003721) is [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate is Cc1ccc(C(COS(=O)(=O)c2ccc(C)cc2)OC2CCCCO2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate?
The InChIKey is PYEHQYJJUCWUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5S/c1-16-6-10-18(11-7-16)20(26-21-5-3-4-14-24-21)15-25-27(22,23)19-12-8-17(2)9-13-19/h6-13,20-21H,3-5,14-15H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate?
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate has a molecular weight of 390.50 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 18003721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).