[4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid

C20H19BO6S — CID 86630516

IUPAC[4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(B(O)O)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C20H19BO6S/c1-15-7-10-18(11-8-15)28(24,25)27-17-9-12-19(21(22)23)20(13-17)26-14-16-5-3-2-4-6-16/h2-13,22-23H,14H2,1H3
InChIKeyWUHZTQZNEMOIDH-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.02
Rot. Bonds7

About [4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid

[4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid (PubChem CID 86630516) has the molecular formula C20H19BO6S and a molecular weight of 398.25 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid
PubChem CID86630516
Molecular FormulaC20H19BO6S
Molecular Weight398.25 g/mol
Exact Mass398.10
IUPAC Name[4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(B(O)O)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C20H19BO6S/c1-15-7-10-18(11-8-15)28(24,25)27-17-9-12-19(21(22)23)20(13-17)26-14-16-5-3-2-4-6-16/h2-13,22-23H,14H2,1H3
InChIKeyWUHZTQZNEMOIDH-UHFFFAOYSA-N
XLogP2.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
(2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate
CID 161077966
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
[3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate
CID 54532989
[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126315862
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
CID 2799692
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
[2,4-bis(phenylmethoxy)pyrimidin-5-yl] 4-methylbenzenesulfonate
CID 174898792
[4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate
CID 20845226
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid?
The IUPAC name of [4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid (CID 86630516) is [4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid.
What is the SMILES notation for [4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid?
The canonical SMILES for [4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid is Cc1ccc(S(=O)(=O)Oc2ccc(B(O)O)c(OCc3ccccc3)c2)cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid?
The InChIKey is WUHZTQZNEMOIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BO6S/c1-15-7-10-18(11-8-15)28(24,25)27-17-9-12-19(21(22)23)20(13-17)26-14-16-5-3-2-4-6-16/h2-13,22-23H,14H2,1H3.
What are the key properties of [4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid?
[4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid has a molecular weight of 398.25 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid is sourced from PubChem (CID 86630516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).