4-(4-phenylmethoxyphenyl)butyl methanesulfonate

C18H22O4S — CID 22733368

IUPAC4-(4-phenylmethoxyphenyl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H22O4S/c1-23(19,20)22-14-6-5-7-16-10-12-18(13-11-16)21-15-17-8-3-2-4-9-17/h2-4,8-13H,5-7,14-15H2,1H3
InChIKeyJRIYLMISMPAZJP-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.56
Rot. Bonds9

About 4-(4-phenylmethoxyphenyl)butyl methanesulfonate

4-(4-phenylmethoxyphenyl)butyl methanesulfonate (PubChem CID 22733368) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-(4-phenylmethoxyphenyl)butyl methanesulfonate.

Molecular Properties

Compound Name4-(4-phenylmethoxyphenyl)butyl methanesulfonate
PubChem CID22733368
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name4-(4-phenylmethoxyphenyl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H22O4S/c1-23(19,20)22-14-6-5-7-16-10-12-18(13-11-16)21-15-17-8-3-2-4-9-17/h2-4,8-13H,5-7,14-15H2,1H3
InChIKeyJRIYLMISMPAZJP-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylmethoxyphenyl)butyl methanesulfonate?
The IUPAC name of 4-(4-phenylmethoxyphenyl)butyl methanesulfonate (CID 22733368) is 4-(4-phenylmethoxyphenyl)butyl methanesulfonate.
What is the SMILES notation for 4-(4-phenylmethoxyphenyl)butyl methanesulfonate?
The canonical SMILES for 4-(4-phenylmethoxyphenyl)butyl methanesulfonate is CS(=O)(=O)OCCCCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-(4-phenylmethoxyphenyl)butyl methanesulfonate?
The InChIKey is JRIYLMISMPAZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-23(19,20)22-14-6-5-7-16-10-12-18(13-11-16)21-15-17-8-3-2-4-9-17/h2-4,8-13H,5-7,14-15H2,1H3.
What are the key properties of 4-(4-phenylmethoxyphenyl)butyl methanesulfonate?
4-(4-phenylmethoxyphenyl)butyl methanesulfonate has a molecular weight of 334.44 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylmethoxyphenyl)butyl methanesulfonate is sourced from PubChem (CID 22733368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).