(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate

C14H21NO3S — CID 87577879

IUPAC(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(N)CC2)cc1
InChIInChI=1S/C14H21NO3S/c1-11-2-8-14(9-3-11)19(16,17)18-10-12-4-6-13(15)7-5-12/h2-3,8-9,12-13H,4-7,10,15H2,1H3
InChIKeyZSPJCUYLUDHUNW-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.22
Rot. Bonds4

About (4-aminocyclohexyl)methyl 4-methylbenzenesulfonate

(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate (PubChem CID 87577879) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (4-aminocyclohexyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
PubChem CID87577879
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(N)CC2)cc1
InChIInChI=1S/C14H21NO3S/c1-11-2-8-14(9-3-11)19(16,17)18-10-12-4-6-13(15)7-5-12/h2-3,8-9,12-13H,4-7,10,15H2,1H3
InChIKeyZSPJCUYLUDHUNW-UHFFFAOYSA-N
XLogP2.22
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
CID 76763610
[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 134842633
[4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 142383289
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549216
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306

Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (4-aminocyclohexyl)methyl 4-methylbenzenesulfonate (CID 87577879) is (4-aminocyclohexyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4-aminocyclohexyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (4-aminocyclohexyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCC(N)CC2)cc1.
What is the InChIKey of (4-aminocyclohexyl)methyl 4-methylbenzenesulfonate?
The InChIKey is ZSPJCUYLUDHUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-11-2-8-14(9-3-11)19(16,17)18-10-12-4-6-13(15)7-5-12/h2-3,8-9,12-13H,4-7,10,15H2,1H3.
What are the key properties of (4-aminocyclohexyl)methyl 4-methylbenzenesulfonate?
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate has a molecular weight of 283.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclohexyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87577879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).