(4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate

C21H18O4S — CID 6027581

IUPAC(4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate
SMILESO=S(=O)(/C=C/c1ccccc1)Oc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H18O4S/c22-26(23,16-15-18-7-3-1-4-8-18)25-21-13-11-20(12-14-21)24-17-19-9-5-2-6-10-19/h1-16H,17H2/b16-15+
InChIKeyAOPFHAGONPPDBQ-FOCLMDBBSA-N
MW366.44 g/mol
LogP4.65
Rot. Bonds7

About (4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate

(4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate (PubChem CID 6027581) has the molecular formula C21H18O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate
PubChem CID6027581
Molecular FormulaC21H18O4S
Molecular Weight366.44 g/mol
Exact Mass366.09
IUPAC Name(4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate
SMILESO=S(=O)(/C=C/c1ccccc1)Oc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H18O4S/c22-26(23,16-15-18-7-3-1-4-8-18)25-21-13-11-20(12-14-21)24-17-19-9-5-2-6-10-19/h1-16H,17H2/b16-15+
InChIKeyAOPFHAGONPPDBQ-FOCLMDBBSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.65
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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Related Compounds

Hydroquinone dibenzyl ether
CID 69315
4-Benzyloxyanisole
CID 138794
2-Phenyl-ethenesulfonic acid 3-phenoxy-phenyl ester
CID 5829359
1,2-Bis(phenoxymethyl)benzene
CID 11162091
7-(4-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017344
7-(3-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017345
7-(2-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017346
7-(4-Benzyloxy-phenyl)-heptane-1-sulfonic acid methyl ester
CID 25017611
Tripotassium;4-[3-(4-phenoxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
CID 25222756
5-(4-Benzyloxy-phenyl)-pentanesulfonyl fluoride
CID 44128291
4-Methoxyphenyl phenylmethanesulfonate
CID 15074559
1,4-Bis(phenoxymethyl)benzene
CID 259647

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate?
The IUPAC name of (4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate (CID 6027581) is (4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate.
What is the SMILES notation for (4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate?
The canonical SMILES for (4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate is O=S(=O)(/C=C/c1ccccc1)Oc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate?
The InChIKey is AOPFHAGONPPDBQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H18O4S/c22-26(23,16-15-18-7-3-1-4-8-18)25-21-13-11-20(12-14-21)24-17-19-9-5-2-6-10-19/h1-16H,17H2/b16-15+.
What are the key properties of (4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate?
(4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate has a molecular weight of 366.44 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) (E)-2-phenylethenesulfonate is sourced from PubChem (CID 6027581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).