1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate

C18H28O8S — CID 11784456

IUPAC1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COCCOCCOCCOCCO2)cc1
InChIInChI=1S/C18H28O8S/c1-16-2-4-18(5-3-16)27(19,20)26-15-17-14-24-11-10-22-7-6-21-8-9-23-12-13-25-17/h2-5,17H,6-15H2,1H3
InChIKeySKNTZKKWMSXDSU-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.17
Rot. Bonds4

About 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate

1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate (PubChem CID 11784456) has the molecular formula C18H28O8S and a molecular weight of 404.48 g/mol. Its IUPAC name is 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate
PubChem CID11784456
Molecular FormulaC18H28O8S
Molecular Weight404.48 g/mol
Exact Mass404.15
IUPAC Name1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COCCOCCOCCOCCO2)cc1
InChIInChI=1S/C18H28O8S/c1-16-2-4-18(5-3-16)27(19,20)26-15-17-14-24-11-10-22-7-6-21-8-9-23-12-13-25-17/h2-5,17H,6-15H2,1H3
InChIKeySKNTZKKWMSXDSU-UHFFFAOYSA-N
XLogP1.17
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate (CID 11784456) is 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COCCOCCOCCOCCO2)cc1.
What is the InChIKey of 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is SKNTZKKWMSXDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O8S/c1-16-2-4-18(5-3-16)27(19,20)26-15-17-14-24-11-10-22-7-6-21-8-9-23-12-13-25-17/h2-5,17H,6-15H2,1H3.
What are the key properties of 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate?
1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 404.48 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11784456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).