8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate

C20H27NO4S — CID 22675427

IUPAC8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCOc2ccccn2)cc1
InChIInChI=1S/C20H27NO4S/c1-18-11-13-19(14-12-18)26(22,23)25-17-9-5-3-2-4-8-16-24-20-10-6-7-15-21-20/h6-7,10-15H,2-5,8-9,16-17H2,1H3
InChIKeyJVWUPPCXNXFVRE-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.51
Rot. Bonds12

About 8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate

8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate (PubChem CID 22675427) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is 8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate
PubChem CID22675427
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCOc2ccccn2)cc1
InChIInChI=1S/C20H27NO4S/c1-18-11-13-19(14-12-18)26(22,23)25-17-9-5-3-2-4-8-16-24-20-10-6-7-15-21-20/h6-7,10-15H,2-5,8-9,16-17H2,1H3
InChIKeyJVWUPPCXNXFVRE-UHFFFAOYSA-N
XLogP4.51
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.51
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

5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
CID 59014857
CID 59014857
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate
CID 54672398
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847

Frequently Asked Questions

What is the IUPAC name of 8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate?
The IUPAC name of 8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate (CID 22675427) is 8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate.
What is the SMILES notation for 8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate?
The canonical SMILES for 8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCCOc2ccccn2)cc1.
What is the InChIKey of 8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate?
The InChIKey is JVWUPPCXNXFVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-18-11-13-19(14-12-18)26(22,23)25-17-9-5-3-2-4-8-16-24-20-10-6-7-15-21-20/h6-7,10-15H,2-5,8-9,16-17H2,1H3.
What are the key properties of 8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate?
8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate has a molecular weight of 377.51 g/mol, XLogP of 4.51, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22675427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).