5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate

C25H28O4S — CID 15328769

IUPAC5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H28O4S/c1-21-11-17-25(18-12-21)30(26,27)29-19-7-3-6-8-22-13-15-24(16-14-22)28-20-23-9-4-2-5-10-23/h2,4-5,9-18H,3,6-8,19-20H2,1H3
InChIKeyVEJNTJTVYSVQPA-UHFFFAOYSA-N
MW424.56 g/mol
LogP5.69
Rot. Bonds11

About 5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate

5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate (PubChem CID 15328769) has the molecular formula C25H28O4S and a molecular weight of 424.56 g/mol. Its IUPAC name is 5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate
PubChem CID15328769
Molecular FormulaC25H28O4S
Molecular Weight424.56 g/mol
Exact Mass424.17
IUPAC Name5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H28O4S/c1-21-11-17-25(18-12-21)30(26,27)29-19-7-3-6-8-22-13-15-24(16-14-22)28-20-23-9-4-2-5-10-23/h2,4-5,9-18H,3,6-8,19-20H2,1H3
InChIKeyVEJNTJTVYSVQPA-UHFFFAOYSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.56
LogP ≤ 55.69
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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Related Compounds

2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
1-(8-methoxyoctyl)-4-phenylmethoxybenzene
CID 15052396
1-[5-(benzenesulfonyl)pentyl]-4-phenylmethoxybenzene;ethane
CID 155721797
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668
2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 24748954
butyl 4-hexadecylbenzenesulfonate
CID 57158675
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
CID 159535184
3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate
CID 170862606
5-(4-phenylmethoxyphenyl)pentyl formate
CID 87852449

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate?
The IUPAC name of 5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate (CID 15328769) is 5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate?
The InChIKey is VEJNTJTVYSVQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4S/c1-21-11-17-25(18-12-21)30(26,27)29-19-7-3-6-8-22-13-15-24(16-14-22)28-20-23-9-4-2-5-10-23/h2,4-5,9-18H,3,6-8,19-20H2,1H3.
What are the key properties of 5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate?
5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate has a molecular weight of 424.56 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15328769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).