[(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate

C20H25NO3S — CID 125113754

IUPAC[(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C#N)C2=CC[C@]3(C)CCCC[C@H]3C2)cc1
InChIInChI=1S/C20H25NO3S/c1-15-6-8-18(9-7-15)25(22,23)24-19(14-21)16-10-12-20(2)11-4-3-5-17(20)13-16/h6-10,17,19H,3-5,11-13H2,1-2H3/t17-,19-,20-/m0/s1
InChIKeyGNDJUDNWGIJALR-IHPCNDPISA-N
MW359.49 g/mol
LogP4.51
Rot. Bonds4

About [(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate

[(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate (PubChem CID 125113754) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is [(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate
PubChem CID125113754
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name[(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C#N)C2=CC[C@]3(C)CCCC[C@H]3C2)cc1
InChIInChI=1S/C20H25NO3S/c1-15-6-8-18(9-7-15)25(22,23)24-19(14-21)16-10-12-20(2)11-4-3-5-17(20)13-16/h6-10,17,19H,3-5,11-13H2,1-2H3/t17-,19-,20-/m0/s1
InChIKeyGNDJUDNWGIJALR-IHPCNDPISA-N
XLogP4.51
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 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

[cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate
CID 155011024
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 45043739
[(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate
CID 13006017
1-cyclohexyloxyethyl 4-methylbenzenesulfonate
CID 20505092
(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885
(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate
CID 14656670
2-[cyano(phenyl)methoxy]ethyl 4-methylbenzenesulfonate
CID 87558105
1-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile
CID 43419784
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
1-(1-hydroxycyclobutyl)ethyl 4-methylbenzenesulfonate
CID 177008784
[(2S)-2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate
CID 56632608

Frequently Asked Questions

What is the IUPAC name of [(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate (CID 125113754) is [(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H](C#N)C2=CC[C@]3(C)CCCC[C@H]3C2)cc1.
What is the InChIKey of [(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate?
The InChIKey is GNDJUDNWGIJALR-IHPCNDPISA-N. The full InChI is InChI=1S/C20H25NO3S/c1-15-6-8-18(9-7-15)25(22,23)24-19(14-21)16-10-12-20(2)11-4-3-5-17(20)13-16/h6-10,17,19H,3-5,11-13H2,1-2H3/t17-,19-,20-/m0/s1.
What are the key properties of [(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate?
[(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate has a molecular weight of 359.49 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-cyanomethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 125113754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).