3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate

C23H24O4S — CID 15328767

IUPAC3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H24O4S/c1-19-9-15-23(16-10-19)28(24,25)27-17-5-8-20-11-13-22(14-12-20)26-18-21-6-3-2-4-7-21/h2-4,6-7,9-16H,5,8,17-18H2,1H3
InChIKeyDYPHELYWQIBMLX-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.91
Rot. Bonds9

About 3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate

3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate (PubChem CID 15328767) has the molecular formula C23H24O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate
PubChem CID15328767
Molecular FormulaC23H24O4S
Molecular Weight396.51 g/mol
Exact Mass396.14
IUPAC Name3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H24O4S/c1-19-9-15-23(16-10-19)28(24,25)27-17-5-8-20-11-13-22(14-12-20)26-18-21-6-3-2-4-7-21/h2-4,6-7,9-16H,5,8,17-18H2,1H3
InChIKeyDYPHELYWQIBMLX-UHFFFAOYSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.91
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 3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate (CID 15328767) is 3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate?
The InChIKey is DYPHELYWQIBMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S/c1-19-9-15-23(16-10-19)28(24,25)27-17-5-8-20-11-13-22(14-12-20)26-18-21-6-3-2-4-7-21/h2-4,6-7,9-16H,5,8,17-18H2,1H3.
What are the key properties of 3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate?
3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate has a molecular weight of 396.51 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylmethoxyphenyl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15328767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).