(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'}

Analyze (1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885
1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid
CID 174811000
[(2R,3S,4R,5R)-2-hydroxy-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 86606724
[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate
CID 15428198
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071
[(1R,3S,4R,5R,6S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 4-methylbenzenesulfonate
CID 10723334
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid
CID 170430124
[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58635815

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).