(4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate

C21H20O4S — CID 4104538

IUPAC(4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H20O4S/c1-2-17-8-14-21(15-9-17)26(22,23)25-20-12-10-19(11-13-20)24-16-18-6-4-3-5-7-18/h3-15H,2,16H2,1H3
InChIKeyQGGBBNQFXJQXOR-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.60
Rot. Bonds7

About (4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate

(4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate (PubChem CID 4104538) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate
PubChem CID4104538
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Name(4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H20O4S/c1-2-17-8-14-21(15-9-17)26(22,23)25-20-12-10-19(11-13-20)24-16-18-6-4-3-5-7-18/h3-15H,2,16H2,1H3
InChIKeyQGGBBNQFXJQXOR-UHFFFAOYSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate?
The IUPAC name of (4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate (CID 4104538) is (4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate.
What is the SMILES notation for (4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate?
The canonical SMILES for (4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate is CCc1ccc(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate?
The InChIKey is QGGBBNQFXJQXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S/c1-2-17-8-14-21(15-9-17)26(22,23)25-20-12-10-19(11-13-20)24-16-18-6-4-3-5-7-18/h3-15H,2,16H2,1H3.
What are the key properties of (4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate?
(4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate has a molecular weight of 368.45 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) 4-ethylbenzenesulfonate is sourced from PubChem (CID 4104538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).