[2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate

C21H20O4S — CID 91262778

IUPAC[2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate
SMILESO=S(=O)(OCc1ccccc1COCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H20O4S/c22-26(23,21-13-5-2-6-14-21)25-17-20-12-8-7-11-19(20)16-24-15-18-9-3-1-4-10-18/h1-14H,15-17H2
InChIKeyYJYMJZQAOGBESJ-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.31
Rot. Bonds8

About [2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate

[2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate (PubChem CID 91262778) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is [2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate.

Molecular Properties

Compound Name[2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate
PubChem CID91262778
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Name[2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate
SMILESO=S(=O)(OCc1ccccc1COCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H20O4S/c22-26(23,21-13-5-2-6-14-21)25-17-20-12-8-7-11-19(20)16-24-15-18-9-3-1-4-10-18/h1-14H,15-17H2
InChIKeyYJYMJZQAOGBESJ-UHFFFAOYSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.31
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

4-phenylmethoxybutyl benzenesulfonate
CID 139894312
CID 158339073
CID 158339073
(2-nitrophenyl)methyl benzenesulfonate
CID 22556387
[2-(phenylmethoxymethyl)phenyl]methanol
CID 54193166
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406
CID 66734377
CID 66734377
4-(phenylmethoxymethyl)benzenesulfonyl chloride
CID 11066402
[(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene
CID 10086281
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
ethane;phenylmethoxymethylbenzene
CID 90943549
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
4-(benzenesulfonylmethyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzamide
CID 55762787

Frequently Asked Questions

What is the IUPAC name of [2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate?
The IUPAC name of [2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate (CID 91262778) is [2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate.
What is the SMILES notation for [2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate?
The canonical SMILES for [2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate is O=S(=O)(OCc1ccccc1COCc1ccccc1)c1ccccc1.
What is the InChIKey of [2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate?
The InChIKey is YJYMJZQAOGBESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S/c22-26(23,21-13-5-2-6-14-21)25-17-20-12-8-7-11-19(20)16-24-15-18-9-3-1-4-10-18/h1-14H,15-17H2.
What are the key properties of [2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate?
[2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate has a molecular weight of 368.45 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate is sourced from PubChem (CID 91262778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).