[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate

C22H19NO4S — CID 87298330

IUPAC[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(C#N)OCc3ccccc3)c2)cc1
InChIInChI=1S/C22H19NO4S/c1-17-10-12-21(13-11-17)28(24,25)27-20-9-5-8-19(14-20)22(15-23)26-16-18-6-3-2-4-7-18/h2-14,22H,16H2,1H3
InChIKeyJFBOEKGBOWYJTP-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.54
Rot. Bonds7

About [3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate

[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 87298330) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is [3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID87298330
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(C#N)OCc3ccccc3)c2)cc1
InChIInChI=1S/C22H19NO4S/c1-17-10-12-21(13-11-17)28(24,25)27-20-9-5-8-19(14-20)22(15-23)26-16-18-6-3-2-4-7-18/h2-14,22H,16H2,1H3
InChIKeyJFBOEKGBOWYJTP-UHFFFAOYSA-N
XLogP4.54
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87297713
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
2-[cyano(phenyl)methoxy]ethyl 4-methylbenzenesulfonate
CID 87558105
benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297577
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87296983
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587
[3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate
CID 87297743
[3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 123336581
1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297046

Frequently Asked Questions

What is the IUPAC name of [3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate (CID 87298330) is [3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(C(C#N)OCc3ccccc3)c2)cc1.
What is the InChIKey of [3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is JFBOEKGBOWYJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-17-10-12-21(13-11-17)28(24,25)27-20-9-5-8-19(14-20)22(15-23)26-16-18-6-3-2-4-7-18/h2-14,22H,16H2,1H3.
What are the key properties of [3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate?
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 393.46 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87298330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).