2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate

C23H21NO4S — CID 89318649

IUPAC2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC(c2ccccc2)c2ccccc2C#N)cc1
InChIInChI=1S/C23H21NO4S/c1-18-11-13-21(14-12-18)29(25,26)28-16-15-27-23(19-7-3-2-4-8-19)22-10-6-5-9-20(22)17-24/h2-14,23H,15-16H2,1H3
InChIKeyGQWUXFUQKBXNPY-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.38
Rot. Bonds8

About 2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate

2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 89318649) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID89318649
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC(c2ccccc2)c2ccccc2C#N)cc1
InChIInChI=1S/C23H21NO4S/c1-18-11-13-21(14-12-18)29(25,26)28-16-15-27-23(19-7-3-2-4-8-19)22-10-6-5-9-20(22)17-24/h2-14,23H,15-16H2,1H3
InChIKeyGQWUXFUQKBXNPY-UHFFFAOYSA-N
XLogP4.38
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[cyano(phenyl)methoxy]ethyl 4-methylbenzenesulfonate
CID 87558105
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
CID 89453267
2-propan-2-yloxyethyl benzenesulfonate
CID 141202169
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
(3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate
CID 22225867
trimethyl-[2-[(S)-(4-methylphenyl)-phenylmethoxy]ethyl]azanium
CID 786818
2-diphenylphosphanylethyl 4-methylbenzenesulfonate
CID 174426962
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate (CID 89318649) is 2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOC(c2ccccc2)c2ccccc2C#N)cc1.
What is the InChIKey of 2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is GQWUXFUQKBXNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-18-11-13-21(14-12-18)29(25,26)28-16-15-27-23(19-7-3-2-4-8-19)22-10-6-5-9-20(22)17-24/h2-14,23H,15-16H2,1H3.
What are the key properties of 2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate?
2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 407.49 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)-phenylmethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89318649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).