(3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate

C23H25NO4S — CID 132509221

IUPAC(3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate
SMILESCCCCCc1cc(OCc2ccccc2)cc(OS(=O)(=O)c2ccccn2)c1
InChIInChI=1S/C23H25NO4S/c1-2-3-5-12-20-15-21(27-18-19-10-6-4-7-11-19)17-22(16-20)28-29(25,26)23-13-8-9-14-24-23/h4,6-11,13-17H,2-3,5,12,18H2,1H3
InChIKeyJEFGOPCANNLHCK-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.16
Rot. Bonds10

About (3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate

(3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate (PubChem CID 132509221) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is (3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate.

Molecular Properties

Compound Name(3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate
PubChem CID132509221
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name(3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate
SMILESCCCCCc1cc(OCc2ccccc2)cc(OS(=O)(=O)c2ccccn2)c1
InChIInChI=1S/C23H25NO4S/c1-2-3-5-12-20-15-21(27-18-19-10-6-4-7-11-19)17-22(16-20)28-29(25,26)23-13-8-9-14-24-23/h4,6-11,13-17H,2-3,5,12,18H2,1H3
InChIKeyJEFGOPCANNLHCK-UHFFFAOYSA-N
XLogP5.16
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.16
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

4-[3,5-bis(phenylmethoxy)phenyl]butan-1-ol
CID 160694879
octyl pyridine-2-sulfonate
CID 14266027
phenoxymethylbenzene;tetradecane
CID 175006528
1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene
CID 101207544
[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate
CID 101019941
tributylstannyl pyridine-2-sulfonate
CID 163304135
(2R)-1-[3,5-bis(phenylmethoxy)phenyl]heptan-2-ol
CID 10982342
5-pentyl-2,3-bis(phenylmethoxy)benzoic acid
CID 118026037
1-phenylmethoxy-3-propylbenzene
CID 58977798
[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
CID 102022862
dodecylbenzene;pyridine
CID 174718010
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902

Frequently Asked Questions

What is the IUPAC name of (3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate?
The IUPAC name of (3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate (CID 132509221) is (3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate.
What is the SMILES notation for (3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate?
The canonical SMILES for (3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate is CCCCCc1cc(OCc2ccccc2)cc(OS(=O)(=O)c2ccccn2)c1.
What is the InChIKey of (3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate?
The InChIKey is JEFGOPCANNLHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-2-3-5-12-20-15-21(27-18-19-10-6-4-7-11-19)17-22(16-20)28-29(25,26)23-13-8-9-14-24-23/h4,6-11,13-17H,2-3,5,12,18H2,1H3.
What are the key properties of (3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate?
(3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate has a molecular weight of 411.52 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pentyl-5-phenylmethoxyphenyl) pyridine-2-sulfonate is sourced from PubChem (CID 132509221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).