(4-phenylmethoxyphenyl) 4-methylbenzenesulfonate

C20H18O4S — CID 561219

IUPAC(4-phenylmethoxyphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C20H18O4S/c1-16-7-13-20(14-8-16)25(21,22)24-19-11-9-18(10-12-19)23-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3
InChIKeyPBRKOFIIISMLEF-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.34
Rot. Bonds6

About (4-phenylmethoxyphenyl) 4-methylbenzenesulfonate

(4-phenylmethoxyphenyl) 4-methylbenzenesulfonate (PubChem CID 561219) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) 4-methylbenzenesulfonate
PubChem CID561219
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name(4-phenylmethoxyphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C20H18O4S/c1-16-7-13-20(14-8-16)25(21,22)24-19-11-9-18(10-12-19)23-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3
InChIKeyPBRKOFIIISMLEF-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.34
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-methylbenzenesulfonate?
The IUPAC name of (4-phenylmethoxyphenyl) 4-methylbenzenesulfonate (CID 561219) is (4-phenylmethoxyphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-phenylmethoxyphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-phenylmethoxyphenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (4-phenylmethoxyphenyl) 4-methylbenzenesulfonate?
The InChIKey is PBRKOFIIISMLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-16-7-13-20(14-8-16)25(21,22)24-19-11-9-18(10-12-19)23-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3.
What are the key properties of (4-phenylmethoxyphenyl) 4-methylbenzenesulfonate?
(4-phenylmethoxyphenyl) 4-methylbenzenesulfonate has a molecular weight of 354.43 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 561219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).