2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C19H30O7S — CID 177266304

IUPAC2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCCOC2CCCCO2)cc1
InChIInChI=1S/C19H30O7S/c1-17-6-8-18(9-7-17)27(20,21)26-16-15-23-14-13-22-10-4-12-25-19-5-2-3-11-24-19/h6-9,19H,2-5,10-16H2,1H3
InChIKeyLMBOQKVASKCKKQ-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.67
Rot. Bonds13

About 2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 177266304) has the molecular formula C19H30O7S and a molecular weight of 402.51 g/mol. Its IUPAC name is 2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID177266304
Molecular FormulaC19H30O7S
Molecular Weight402.51 g/mol
Exact Mass402.17
IUPAC Name2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCCOC2CCCCO2)cc1
InChIInChI=1S/C19H30O7S/c1-17-6-8-18(9-7-17)27(20,21)26-16-15-23-14-13-22-10-4-12-25-19-5-2-3-11-24-19/h6-9,19H,2-5,10-16H2,1H3
InChIKeyLMBOQKVASKCKKQ-UHFFFAOYSA-N
XLogP2.67
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
CID 91809459
2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 142550860
4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid
CID 174994128
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
CID 18003721
2-(oxan-2-yloxy)ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 137379114
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate
CID 123589856

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 177266304) is 2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCCOC2CCCCO2)cc1.
What is the InChIKey of 2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is LMBOQKVASKCKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O7S/c1-17-6-8-18(9-7-17)27(20,21)26-16-15-23-14-13-22-10-4-12-25-19-5-2-3-11-24-19/h6-9,19H,2-5,10-16H2,1H3.
What are the key properties of 2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 402.51 g/mol, XLogP of 2.67, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 177266304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).