(1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate

C22H25NO4S — CID 86730908

IUPAC(1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C#N)CCC(OCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25NO4S/c1-18-7-9-21(10-8-18)28(24,25)27-17-22(16-23)13-11-20(12-14-22)26-15-19-5-3-2-4-6-19/h2-10,20H,11-15,17H2,1H3
InChIKeyVUTWPDSUWPTKDT-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.37
Rot. Bonds7

About (1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate

(1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate (PubChem CID 86730908) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate
PubChem CID86730908
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C#N)CCC(OCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25NO4S/c1-18-7-9-21(10-8-18)28(24,25)27-17-22(16-23)13-11-20(12-14-22)26-15-19-5-3-2-4-6-19/h2-10,20H,11-15,17H2,1H3
InChIKeyVUTWPDSUWPTKDT-UHFFFAOYSA-N
XLogP4.37
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of (1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate (CID 86730908) is (1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(C#N)CCC(OCc3ccccc3)CC2)cc1.
What is the InChIKey of (1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate?
The InChIKey is VUTWPDSUWPTKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-18-7-9-21(10-8-18)28(24,25)27-17-22(16-23)13-11-20(12-14-22)26-15-19-5-3-2-4-6-19/h2-10,20H,11-15,17H2,1H3.
What are the key properties of (1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate?
(1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate has a molecular weight of 399.51 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86730908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).