5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate

C16H20N2O4S — CID 22675457

IUPAC5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCOc2ncccn2)cc1
InChIInChI=1S/C16H20N2O4S/c1-14-6-8-15(9-7-14)23(19,20)22-13-4-2-3-12-21-16-17-10-5-11-18-16/h5-11H,2-4,12-13H2,1H3
InChIKeyVHOTZFLJHYHZCY-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.74
Rot. Bonds9

About 5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate

5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate (PubChem CID 22675457) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
PubChem CID22675457
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCOc2ncccn2)cc1
InChIInChI=1S/C16H20N2O4S/c1-14-6-8-15(9-7-14)23(19,20)22-13-4-2-3-12-21-16-17-10-5-11-18-16/h5-11H,2-4,12-13H2,1H3
InChIKeyVHOTZFLJHYHZCY-UHFFFAOYSA-N
XLogP2.74
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate
CID 22675427
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
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
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 5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate?
The IUPAC name of 5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate (CID 22675457) is 5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCOc2ncccn2)cc1.
What is the InChIKey of 5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate?
The InChIKey is VHOTZFLJHYHZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-14-6-8-15(9-7-14)23(19,20)22-13-4-2-3-12-21-16-17-10-5-11-18-16/h5-11H,2-4,12-13H2,1H3.
What are the key properties of 5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate?
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate has a molecular weight of 336.41 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22675457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).